CAS 161798-03-4

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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

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 Formula	C₁₈H₂₁NO₄S
Molecular Weight	347.4 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	347.11912932 g/mol
Monoisotopic Mass	347.11912932 g/mol
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	431
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