161798-02-3

1 2D Structure

161798-02-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C14H12N2O3S/c1-3-19-14(18)12-8(2)16-13(20-12)9-4-5-11(17)10(6-9)7-15/h4-6,17H,3H2,1-2H3

2.1.3 InChI Key

WTMZFYPEMMFHPR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C#N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161798-02-3

2. Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

3. Febuxostat Impurity 5

4. Schembl469731

5. Amy3854

6. Dtxsid90694871

7. Wtmzfypemmfhpr-uhfffaoysa-n

8. Ethyl2-(3-cyano-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

9. Mfcd15144699

10. Akos015891491

11. Ac-30593

12. Ds-18575

13. A3588

14. Cs-0061550

15. F19398

16. Ethyl-2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazole Carboxylate

17. 2-(3-cyano-4-hydroxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

18. Ethyl2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

19. 5-thiazolecarboxylic Acid, 2-(3-cyano-4-hydroxyphenyl)-4-methyl-, Ethyl Ester

20. Ethyl 2-(3-cyano-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-2,3-dihydro-1,3-thiazole-5-carboxylate

2.3 Create Date

2019-01-16

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂N₂O₃S
Molecular Weight	288.32 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	111
Heavy Atom Count	20
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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