2-(3-CYANO-4-HYDROXYPHENYL)-4-METHYL-5-THIAZOLECARBOXYLIC ACID

Details

Stereochemistry	ACHIRAL
Molecular Formula	C12H8N2O3S
Molecular Weight	260.269
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-(3-CYANO-4-HYDROXYPHENYL)-4-METHYL-5-THIAZOLECARBOXYLIC ACID

SMILES

CC1=C(SC(=N1)C2=CC(C#N)=C(O)C=C2)C(O)=O

InChI

InChIKey=ZJDGVDDELZNDRA-UHFFFAOYSA-N

InChI=1S/C12H8N2O3S/c1-6-10(12(16)17)18-11(14-6)7-2-3-9(15)8(4-7)5-13/h2-4,15H,1H3,(H,16,17)

HIDE SMILES / InChI

Molecular Formula	C12H8N2O3S
Molecular Weight	260.269
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical
Record UNII	WV8DAC6G3N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-(3-CYANO-4-HYDROXYPHENYL)-4-METHYL-5-THIAZOLECARBOXYLIC ACID

Systematic Name

English

FEBUXOSTAT METABOLITE 67M-3

Common Name

English

5-THIAZOLECARBOXYLIC ACID, 2-(3-CYANO-4-HYDROXYPHENYL)-4-METHYL-

Systematic Name

English

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Code System

Code

Type

Description

EPA CompTox

DTXSID30735575

PRIMARY

CAS

407582-48-3

PRIMARY

FDA UNII

WV8DAC6G3N

PRIMARY

PUBCHEM

135482091

PRIMARY

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Related Record

Type

Details


					101V0R1N2E

FEBUXOSTAT

PARENT -> METABOLITE

Comments:

67M-3, a major metabolite formed in vitro, was not detected in significant amount in vivo. 67M-3 was mainly metabolized by CYP1A1, whose level is low in healthy non-smoking

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