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CAS 161797-99-5
PharmaCompass
CAS 161797-99-5
Also known as: 161797-99-5, Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl 2-(4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate, Ak-39089, 2-(4-hydroxyphenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester
Molecular Formula
C13H13NO3S
Molecular Weight
263.311  g/mol
InChI Key
VBAMDWNNTNVLAV-UHFFFAOYSA-N

1 2D Structure

CAS 161797-99-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 4-methyl-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-1,3-thiazole-5-carboxylate
2.1.2 InChI
InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,14H,3H2,1-2H3
2.1.3 InChI Key
VBAMDWNNTNVLAV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C2C=CC(=O)C=C2)S1)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 161797-99-5

2. Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

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

4. Ethyl 2-(4-hydroxyphenyl)-4-methyl Thiazole-5-carboxylate

5. Ak-39089

6. 2-(4-hydroxyphenyl)-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

7. 5-thiazolecarboxylic Acid, 2-(4-hydroxyphenyl)-4-methyl-, Ethyl Ester

8. Q-103508

9. Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate

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

11. 2-(4-hydroxy-phenyl)-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

12. 2-(4-hydroxyphenyl)-4-methyl-thiazole-5-carboxylicacid Ethyl Ester

13. Ac1ogphm

14. Intermediates Of Febuxostat

15. Schembl290384

16. Ctk4d0961

17. Dtxsid00428280

18. Locysknnfcgdtr-uhfffaoysa-n

19. Molport-000-160-499

20. Act06262

21. Ks-00000hz9

22. Zinc4290870

23. Anw-44770

24. Ce-700

25. Sbb068375

26. Akos001332615

27. Ac-5908

28. Acn-001508

29. An-6793

30. Mcule-9113659285

31. Qc-6256

32. Rp17956

33. Tra0030541

34. Aba-10100732

35. Aj-50354

36. Ds-13005

37. He055216

38. He316043

39. Kb-50776

40. Ab0005331

41. Ax8162503

42. Db-002198

43. Tx-012357

44. 4ch-008822

45. Am20030088

46. Ft-0657460

47. St24030462

48. X8013

49. 797e995

50. I14-6483

51. Z118594984

52. Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazol Carboxylate

53. Ethyl2-(4-hydroxyphenyl)-4-methylthiazole -5-carboxylate

54. Ethyl 2-(4-hydroxy Phenyl)-4-methyl Thiazole-5-carboxylate

55. 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylic Acid Ethyl Ester

56. 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylicacid Ethyl Ester

57. 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

58. 4-hydroxy-phenyl-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

59. 5-thiazolecarboxylicacid, 2-(4-hydroxyphenyl)-4-methyl-, Ethyl Ester

60. Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Aldrichcpr

61. 5-thiazolecarboxylic Acid 2-(4-hydroxyphenyl)-4-methyl- Ethyl Ester

62. Ethyl 4-methyl-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3h-1,3-thiazole-5-carboxylate

63. Ethyl 4-methyl-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3h-thiazole-5-carboxylate

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

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 263.311 g/mol
Molecular Formula C13H13NO3S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass263.062 g/mol
Monoisotopic Mass263.062 g/mol
Topological Polar Surface Area80.7 A^2
Heavy Atom Count18
Formal Charge0
Complexity508
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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