methyl 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 122982
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1(nc(CC(=O)OC)cs1)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)Cc1csc(n1)c1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-16-11(15)6-8-7-17-12(14-8)9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3
• InChIKey: QREMEPDNKHVHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: methyl 2-(2-(2-chlorophenyl)thiazol-4-yl)acetate

Database IDs

• PubChem SID: 162217335
• PubChem CID: 28284433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.430259
• LogD (pH = 7.4): 3.430345
• Log P: 3.4303463
• Molar Refractivity: 76.8775 cm^3
• Polarizability: 26.577406 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.448862