CAS 144060-96-8

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Also known as: 144060-96-8, Ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate, Ethyl 2-(3-bromo-4-isobutoxyphenyl)- 4-methyl-5-thiazolecarboxylate, Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate, Schembl455907

Molecular Formula

C₁₇H₂₀BrNO₃S

Molecular Weight

398.3 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-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

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

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

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

6. Schembl455907

7. Dtxsid20447039

8. Bcp23104

9. Zinc64034175

10. Akos015900467

11. Db-002197

12. Cs-0446647

13. Ft-0686936

14. 060e968

15. Q-103510

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

17. 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 Formula	C₁₇H₂₀BrNO₃S
Molecular Weight	398.3 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	397.03473 g/mol
Monoisotopic Mass	397.03473 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	396
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