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CAS 144060-96-8
PharmaCompass
CAS 144060-96-8
Also known as: 144060-96-8, Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate, Ethyl2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate, Ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate, Q-103510, Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate
Molecular Formula
C17H20BrNO3S
Molecular Weight
398.315  g/mol
InChI Key
LTBYCVZIMRJPCD-UHFFFAOYSA-N

1 2D Structure

CAS 144060-96-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
2.1.2 InChI
InChI=1S/C17H20BrNO3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(13(18)8-12)22-9-10(2)3/h6-8,10H,5,9H2,1-4H3
2.1.3 InChI Key
LTBYCVZIMRJPCD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)Br)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 144060-96-8

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

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

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

5. Q-103510

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

7. Schembl455907

8. Ctk8b4234

9. Dtxsid20447039

10. Anw-44421

11. Ce-696

12. Zinc64034175

13. Akos015900467

14. An-6792

15. Qc-6302

16. Ak-39086

17. Kb-50743

18. Ab0096593

19. Aj-114742

20. Ax8162495

21. Db-002197

22. Tc-133166

23. Bg01686261

24. Bg01686262

25. Ft-0686936

26. St24030452

27. Z6123

28. 060e968

29. I14-0135

30. Ethyl 2-(3-bromo-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylate

31. Ethyl 2-(3-bromo-4-isobutoxyphenyl)- 4-methyl-5-thiazolecarboxylate

32. Ethyl 2-(3-bromo-4-isobutyloxyphenyl)-4-methyl-5-thiazolecarboxylate

33. 2-(3-bromo-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

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

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 398.315 g/mol
Molecular Formula C17H20BrNO3S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass397.035 g/mol
Monoisotopic Mass397.035 g/mol
Topological Polar Surface Area76.7 A^2
Heavy Atom Count23
Formal Charge0
Complexity396
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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