ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate

• ChemBase ID: 54247
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(sc(nc1C)NC(=O)C1(c2ccccc2)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-3-24-16(22)15-13(2)20-18(25-15)21-17(23)19(11-7-8-12-19)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,20,21,23)
• InChIKey: FKTSUMCFJNURCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate
• Synonyms: 4-Methyl-2-[(1-phenyl-cyclopentanecarbonyl)-amino] -thiazole-5-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03839529
• PubChem SID: 162059010
• PubChem CID: 4384711

CALCULATED PROPERTIES

• Acid pKa: 10.501028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5368414
• LogD (pH = 7.4): 4.5365186
• Log P: 4.536845
• Molar Refractivity: 97.9494 cm^3
• Polarizability: 37.290783 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%