ChemFOnt: Showing chemical card for 3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CFc000233885)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:17 UTC

Chemfont ID

CFc000233885

Molecule Identification

Common Name

3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Definition

3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds. 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonate	Generator
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulphanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulphonate	Generator
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulphanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulphonic acid	Generator
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[D]oxazol-3(2H)-yl)propane-1-sulfonate	Generator
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[D]oxazol-3(2H)-yl)propane-1-sulphonate	Generator
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[D]oxazol-3(2H)-yl)propane-1-sulphonic acid	Generator

Chemical Formula

C₂₆H₃₃N₃O₆S₂

Average Molecular Weight

547.687

Monoisotopic Molecular Weight

547.181077183

IUPAC Name

3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonic acid

Traditional Name

3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3-yl}propane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCN1C(=O)C(=CC=CC=C2OC3=CC=CC=C3N2CCCS(O)(=O)=O)C(=O)N(CCCC)C1=S

InChI Identifier

InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)

InChI Key

SKDUSRXOWAXOCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazolines

Sub Class

Not Available

Direct Parent

Benzoxazolines

Alternative Parents

Substituents

Benzoxazoline
Thiobarbiturate
1,3-diazinane
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Ketene acetal or derivatives
Thiourea
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
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	0.0089 g/L	ALOGPS
logP	2.72	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-0.89	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.76 m³·mol⁻¹	ChemAxon
Polarizability	59.98 Å³	ChemAxon
Number of Rings	3	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4073

PDB ID

0UF

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CFc000233885)

MOL for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D MOL for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D SDF for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D-SDF for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

PDB for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D PDB for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

SMILES for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

INCHI for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

Structure for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)

3D Structure for CFc000233885 (3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid)