ethyl 2-[2-(4-chlorobenzamido)-1,3-thiazol-4-yl]-2-oxoacetate

• ChemBase ID: 80213
• Molecular Formular: C14H11ClN2O4S
• Molecular Mass: 338.76614
• Monoisotopic Mass: 338.01280552
• SMILES: n1c(NC(=O)c2ccc(cc2)Cl)scc1C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1csc(n1)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClN2O4S/c1-2-21-13(20)11(18)10-7-22-14(16-10)17-12(19)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,17,19)
• InChIKey: TXYOYPHZDPBHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-chlorobenzamido)-1,3-thiazol-4-yl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[2-(4-chlorobenzamido)-1,3-thiazol-4-yl]-2-oxoacetate
• Synonyms: ethyl 2-{2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl}-2-oxoacetate

Database IDs

• MDL Number: MFCD00245459
• PubChem SID: 162067333
• PubChem CID: 2775919

CALCULATED PROPERTIES

• Acid pKa: 9.259283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6512735
• LogD (pH = 7.4): 3.645681
• Log P: 3.6513455
• Molar Refractivity: 82.4214 cm^3
• Polarizability: 30.972387 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true