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

• ChemBase ID: 122482
• Molecular Formular: C13H14N2O5S2
• Molecular Mass: 342.39066
• Monoisotopic Mass: 342.03441356
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)OC)cs1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)Cc1csc(n1)NS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2O5S2/c1-19-10-3-5-11(6-4-10)22(17,18)15-13-14-9(8-21-13)7-12(16)20-2/h3-6,8H,7H2,1-2H3,(H,14,15)
• InChIKey: OBTXHYHNSOIABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216835
• PubChem CID: 16394954

CALCULATED PROPERTIES

• Acid pKa: 6.812035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7975099
• LogD (pH = 7.4): 1.2868863
• Log P: 1.8157753
• Molar Refractivity: 79.7398 cm^3
• Polarizability: 31.938093 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true