ChemFOnt: Showing chemical card for 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester (CFc000232011)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:50 UTC

Chemfont ID

CFc000232011

Molecule Identification

Common Name

2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester

Definition

2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester, also known as 3-(4-chlorophenyl)-2-(2,4-dichlorobenzoylimino)-5-(methoxycarbonylmethylene)-1,3-thiazolidin-4-one, belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetate, methyl ester	Generator
3-(4-Chlorophenyl)-2-(2,4-dichlorobenzoylimino)-5-(methoxycarbonylmethylene)-1,3-thiazolidin-4-one	MeSH

Chemical Formula

C₁₉H₁₁Cl₃N₂O₄S

Average Molecular Weight

469.72

Monoisotopic Molecular Weight

467.9505111

IUPAC Name

methyl 2-[3-(4-chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

Traditional Name

methyl [3-(4-chlorophenyl)-2-(2,4-dichlorobenzoylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C=C1SC(=NC(=O)C2=C(Cl)C=C(Cl)C=C2)N(C1=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H11Cl3N2O4S/c1-28-16(25)9-15-18(27)24(12-5-2-10(20)3-6-12)19(29-15)23-17(26)13-7-4-11(21)8-14(13)22/h2-9H,1H3

InChI Key

SDGLYCKTPKZBGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoyl
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Thiazolidine
Carboxylic acid ester
Isothiourea
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0002 g/L	ALOGPS
logP	5.12	ALOGPS
logP	5.15	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.72 m³·mol⁻¹	ChemAxon
Polarizability	44.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252482

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62775139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54299595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester (CFc000232011)

MOL for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D MOL for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D SDF for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D-SDF for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

PDB for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D PDB for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

SMILES for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

INCHI for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

Structure for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)

3D Structure for CFc000232011 (2-[3-(4-Chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester)