CAS 17969-20-9 | 4-Thiazoleacetic acid, 2-(4-chlorophenyl)- | CAS Number 17969-20-9

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17969-20-9 | 4-Thiazoleacetic acid, 2-(4-chlorophenyl)-

CAS No: 17969-20-9 Catalog No: AG00277J MDL No:MFCD00721754

Product Description

Catalog Number:

AG00277J

Chemical Name:

4-Thiazoleacetic acid, 2-(4-chlorophenyl)-

CAS Number:

17969-20-9

Molecular Formula:

C11H8ClNO2S

Molecular Weight:

253.7047

MDL Number:

MFCD00721754

IUPAC Name:

2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid

InChI:

InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)

InChI Key:

APBSKHYXXKHJFK-UHFFFAOYSA-N

SMILES:

OC(=O)Cc1csc(n1)c1ccc(cc1)Cl

UNII:

58SRQ4DV53

Properties

Complexity:

256

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

252.996g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

253.7g/mol

Monoisotopic Mass:

252.996g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

78.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.7

Literature

Title	Journal
A correlation between the in vitro drug toxicity of drugs to cell lines that express human P450s and their propensity to cause liver injury in humans.	Toxicological sciences : an official journal of the Society of Toxicology 20140101
In vitro exploration of potential mechanisms of toxicity of the human hepatotoxic drug fenclozic acid.	Archives of toxicology 20130801
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).	PLoS computational biology 20111201