CAS 185105-98-0

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Chemistry

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Also known as: 185105-98-0, Ethyl 2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate, 4-thiazolecarboxylic acid, 2-[(2,4,5-trimethoxybenzoyl)amino]-, ethyl ester, Acotiamide related compound 12, Schembl6313414, Ac-36644

Molecular Formula

C₁₆H₁₈N₂O₆S

Molecular Weight

366.4 g/mol

InChI Key

BWDNVLPYCMAUGL-UHFFFAOYSA-N

1 2D Structure

CAS 185105-98-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate

2.1.2 InChI

InChI=1S/C16H18N2O6S/c1-5-24-15(20)10-8-25-16(17-10)18-14(19)9-6-12(22-3)13(23-4)7-11(9)21-2/h6-8H,5H2,1-4H3,(H,17,18,19)

2.1.3 InChI Key

BWDNVLPYCMAUGL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2OC)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 185105-98-0

2. Ethyl 2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate

3. 4-thiazolecarboxylic Acid, 2-[(2,4,5-trimethoxybenzoyl)amino]-, Ethyl Ester

4. Acotiamide Related Compound 12

5. Schembl6313414

6. Ac-36644

7. Bs-51340

8. Db-116516

9. E85302

10. A921104

11. Ethyl2-(2,4,5-trimethoxybenzamido)thiazole-4-carboxylate

12. 2-[n-(2,4,5-trimethoxybenzoyl)amino]-4-(ethoxycarbonyl)-1,3-thiazole

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈N₂O₆S
Molecular Weight	366.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	366.08855747 g/mol
Monoisotopic Mass	366.08855747 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	466
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