ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 81614
• Molecular Formular: C9H11ClN2O3S2
• Molecular Mass: 294.77824
• Monoisotopic Mass: 293.9899619
• SMILES: n1c(SC)sc(c1NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1NC(=O)CCl)SC
• InChI: InChI=1S/C9H11ClN2O3S2/c1-3-15-8(14)6-7(11-5(13)4-10)12-9(16-2)17-6/h3-4H2,1-2H3,(H,11,13)
• InChIKey: JGKCVQCEQAZFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 4-[(2-chloroacetyl)amino]-2-(methylthio)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD00122269
• PubChem SID: 162068733
• PubChem CID: 2777522

CALCULATED PROPERTIES

• Acid pKa: 10.896137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4567401
• LogD (pH = 7.4): 3.4566102
• Log P: 3.4567418
• Molar Refractivity: 69.9863 cm^3
• Polarizability: 26.23836 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true