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

Structure Search

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

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:56:29 GMT 2023` Edited by `admin` on `Sat Dec 16 13:56:29 GMT 2023`
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

Code System Code Type Description

EPA CompTox

DTXSID30735575

Created by admin on Sat Dec 16 13:56:30 GMT 2023 , Edited by admin on Sat Dec 16 13:56:30 GMT 2023

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CAS

407582-48-3

Created by admin on Sat Dec 16 13:56:30 GMT 2023 , Edited by admin on Sat Dec 16 13:56:30 GMT 2023

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FDA UNII

WV8DAC6G3N

Created by admin on Sat Dec 16 13:56:30 GMT 2023 , Edited by admin on Sat Dec 16 13:56:30 GMT 2023

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PUBCHEM

135482091

Created by admin on Sat Dec 16 13:56:30 GMT 2023 , Edited by admin on Sat Dec 16 13:56:30 GMT 2023

PRIMARY

Related Record Type Details


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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