ChemFOnt: Showing chemical card for (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid (CFc000239635)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:52 UTC

Chemfont ID

CFc000239635

Molecule Identification

Common Name

(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid

Definition

2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3ah,4H,8BH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate	Generator
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3ah,4H,8BH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulphanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate	Generator
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3ah,4H,8BH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulphanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid	Generator
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetate	Generator

Chemical Formula

C₄₂H₃₅N₃O₄S₃

Average Molecular Weight

741.94

Monoisotopic Molecular Weight

741.178970141

IUPAC Name

2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

Traditional Name

[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCN1C(=S)SC(C1=O)=C1SC(=CC2=CC3=C(C=C2)N(C2CCCC32)C2=CC=C(C=C(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C(=O)N1CC(O)=O

InChI Identifier

InChI=1S/C42H35N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47)

InChI Key

OZFUEQNYOBIXTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Alkyldiarylamine
2,3-cyclopentanoindoline
Alpha-amino acid or derivatives
Indole or derivatives
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Styrene
Aralkylamine
Benzenoid
Thiazolidinethione
Monocyclic benzene moiety
Cyclic dithiocarbamic acid ester
Heteroaromatic compound
Dithiocarbamic acid ester
Vinylogous amide
Thiazolidine
Thiazole
Azole
Amino acid
Tertiary amine
Lactam
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	7.44	ALOGPS
logP	9.3	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	235.79 m³·mol⁻¹	ChemAxon
Polarizability	81.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0260119

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52563901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71433733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid (CFc000239635)

MOL for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D MOL for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D SDF for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D-SDF for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

PDB for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D PDB for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

SMILES for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

INCHI for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

Structure for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D Structure for CFc000239635 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)