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

• ChemBase ID: 122983
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: n1c(scc1CC(=O)OC)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)Cc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-16-11(15)6-10-7-17-12(14-10)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3
• InChIKey: LPIFSMQUHJNVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217336
• PubChem CID: 28284434

CALCULATED PROPERTIES

• Acid pKa: 19.495655
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.430215
• LogD (pH = 7.4): 3.4303446
• Log P: 3.4303463
• Molar Refractivity: 76.8775 cm^3
• Polarizability: 26.561314 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true