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CAS 161798-03-4
PharmaCompass
CAS 161798-03-4
Also known as: 161798-03-4, Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, Febuxostat impurity 2, Ak-39091, Q-103513, Ethyl2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate
Molecular Formula
C18H21NO4S
Molecular Weight
347.429  g/mol
InChI Key
AIQMFFCWDAIGNV-UHFFFAOYSA-N

1 2D Structure

CAS 161798-03-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
2.1.2 InChI
InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
2.1.3 InChI Key
AIQMFFCWDAIGNV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 161798-03-4

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

3. Febuxostat Impurity 2

4. Ak-39091

5. Q-103513

6. Ethyl2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

7. 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

8. 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

9. 5-thiazolecarboxylicacid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, Ethyl Ester

10. 2-(3-formyl

11. Schembl457516

12. Ctk4d0963

13. Ks-00000hzb

14. Dtxsid90447849

15. Molport-009-199-845

16. Act06264

17. Anw-44769

18. Ce-699

19. Ethyl 2-(3-formyl-4-iso Butoxyphenyl)-4-methylthiazole-5-carboxylate

20. Mfcd13194811

21. Sbb066596

22. Zinc39351848

23. Akos005145710

24. Ac-5910

25. An-6795

26. Qc-6126

27. Rp17958

28. 5-thiazolecarboxylic Acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, Ethyl Ester

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

30. As-19561

31. He063667

32. He316046

33. Kb-50753

34. Ab0005333

35. Aj-100001

36. Ax8162505

37. Db-037993

38. Tx-011330

39. 4ch-008824

40. Am20090756

41. Ft-0659111

42. St24030456

43. Y0387

44. 798e034

45. I09-1307

46. Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

47. Ethyl 2-(3-formyl-4-isobutoxy Phenyl)-4-methyl Thiazole-5-carboxylate

48. Ethyl 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylate

49. Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methyl Thiazole-5-carboxylate

50. 2-(3-formyl-4-isobutoxyphenyi)-4-methyithiazole-5-carboxylic Acid Ethyl Ester

51. Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5- Carboxylate

52. Ethyl 2-[3-formyl-4-(2-methyl Propoxy)phenyl]-4-methyl-5-thiazolcarboxylate

53. Ethyl-2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate

54. 5-carboxylato-1-ethyl-2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1h-1$l;{4},3-thiazol-1-yl

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 347.429 g/mol
Molecular Formula C18H21NO4S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass347.119 g/mol
Monoisotopic Mass347.119 g/mol
Topological Polar Surface Area93.7 A^2
Heavy Atom Count24
Formal Charge0
Complexity431
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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