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

• ChemBase ID: 122566
• Molecular Formular: C12H11ClN2O4S2
• Molecular Mass: 346.80974
• Monoisotopic Mass: 345.98487652
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)OC)cs1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)Cc1csc(n1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O4S2/c1-19-11(16)6-9-7-20-12(14-9)15-21(17,18)10-4-2-8(13)3-5-10/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: CXZSFYOFIWMFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216919
• PubChem CID: 17571583

CALCULATED PROPERTIES

• Acid pKa: 6.7399607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.55603
• LogD (pH = 7.4): 2.0137522
• Log P: 2.5774913
• Molar Refractivity: 78.0814 cm^3
• Polarizability: 31.337912 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true