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

• ChemBase ID: 122481
• Molecular Formular: C12H11FN2O4S2
• Molecular Mass: 330.3551432
• Monoisotopic Mass: 330.01442706
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)OC)cs1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)Cc1csc(n1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O4S2/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: YHXUKCQTJUHBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216834
• PubChem CID: 16394951

CALCULATED PROPERTIES

• Acid pKa: 6.7749825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0963027
• LogD (pH = 7.4): 1.569248
• Log P: 2.1161485
• Molar Refractivity: 73.493 cm^3
• Polarizability: 29.174927 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true