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Also known as: 160844-75-7, Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate, Ethyl2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate, 5-thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester, 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester

Molecular Formula

C₁₈H₂₀N₂O₃S

Molecular Weight

344.4 g/mol

InChI Key

OGAZOYHQFBSRMC-UHFFFAOYSA-N

1 2D Structure

CAS 160844-75-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3

2.1.3 InChI Key

OGAZOYHQFBSRMC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 160844-75-7

2. Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

3. Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

4. Ethyl2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

5. 5-thiazolecarboxylic Acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, Ethyl Ester

6. 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

7. 5-thiazolecarboxylic Acid, 2-(3-cyano-4-(2-methylpropoxy)phenyl)-4-methyl-, Ethyl Ester

8. Febuxostat Impurity 3

9. Febuxostat Ethyl Ester

10. Ec 927-913-5

11. Schembl31601

12. Dtxsid901144416

13. Act06266

14. Bcp23118

15. Mfcd09833701

16. Zinc22011862

17. Akos005145711

18. Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate

19. Ac-5911

20. Ds-13004

21. Db-037992

22. Am20090759

23. Cs-0151841

24. E1414

25. Ft-0653024

26. A24932

27. 844e757

28. A851007

29. Q-103511

30. Ethyl 2-(3-cyano-4-isobutoxy Phenyl)-4-methylthiazole-5-carboxylate

31. Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5- Thiazolecarboxylate

32. Ethyl 2-[3-cyano-4-(2-methyl Propoxy)phenyl]-4-methyl-5-thiazolcarboxylate

33. Ethyl-2-(3-cyano-4-isobutyloxyphenyl)-4-methyl-5-thiazole Carboxylate

34. 2-(3-cyano-4-isobutoxy-phenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

35. 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester

36. Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate; 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester

37. Febuxostat Ethyl Ester (2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester)

38. Febuxostat Ethyl Ester (2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀N₂O₃S
Molecular Weight	344.4 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	344.11946368 g/mol
Monoisotopic Mass	344.11946368 g/mol
Topological Polar Surface Area	100 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	476
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