ChemFOnt: Showing chemical card for 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid (CFc000225861)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:37 UTC

Chemfont ID

CFc000225861

Molecule Identification

Common Name

4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid

Definition

N-{4-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-3-sulfophenyl}ethanimidic acid belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review very few articles have been published on N-{4-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-3-sulfophenyl}ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-{4-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-3-sulfophenyl}ethanimidate	Generator
N-{4-[2-(4-isothiocyanato-2-sulphophenyl)ethenyl]-3-sulphophenyl}ethanimidate	Generator
N-{4-[2-(4-isothiocyanato-2-sulphophenyl)ethenyl]-3-sulphophenyl}ethanimidic acid	Generator
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonate	Generator
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonate	Generator
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid	Generator

Chemical Formula

C₁₇H₁₄N₂O₇S₃

Average Molecular Weight

454.49

Monoisotopic Molecular Weight

453.996314321

IUPAC Name

5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

Traditional Name

5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC(=C(C=CC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)

InChI Key

YJCCSLGGODRWKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Benzenesulfonate
Acetanilide
N-acetylarylamine
Benzenesulfonyl group
Anilide
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
N-arylamide
Styrene
Benzenoid
Monocyclic benzene moiety
Acetamide
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary carboxylic acid amide
Isothiocyanate
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.048 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	0.78	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-0.066	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.68 m³·mol⁻¹	ChemAxon
Polarizability	43.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258319

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

34025

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid (CFc000225861)

MOL for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

3D MOL for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

3D SDF for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

3D-SDF for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

PDB for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

3D PDB for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

SMILES for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

INCHI for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

Structure for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)

3D Structure for CFc000225861 (4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid)