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Also known as: 161798-03-4, Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate, 5-thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester, Ethyl2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester, 5-thiazolecarboxylic acid, 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester
Molecular Formula
C18H21NO4S
Molecular Weight
347.4  g/mol
InChI Key
AIQMFFCWDAIGNV-UHFFFAOYSA-N

CAS 161798-03-4
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-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

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

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

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

6. 5-thiazolecarboxylic Acid, 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-, Ethyl Ester

7. Febuxostat Impurity 2

8. Ec 700-743-7

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

10. Schembl457516

11. Dtxsid90447849

12. Act06264

13. Bcp23185

14. Mfcd13194811

15. Zinc39351848

16. Akos005145710

17. Ac-5910

18. 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

19. As-19561

20. Db-037993

21. Am20090756

22. Ft-0659111

23. C73087

24. 798e034

25. Q-103513

26. 5-thiazolecarboxylicacid,2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-,ethyl Ester

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

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

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 347.4 g/mol
Molecular Formula C18H21NO4S
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass347.11912932 g/mol
Monoisotopic Mass347.11912932 g/mol
Topological Polar Surface Area93.7 Ų
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

BUILDING BLOCK

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