2-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

• ChemBase ID: 582994
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: c1(n(cnc1c1ccccc1)C1CS(=O)(=O)CC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H18N2O4S/c23-20(24)17-9-5-4-8-16(17)19-18(14-6-2-1-3-7-14)21-13-22(19)15-10-11-27(25,26)12-15/h1-9,13,15H,10-12H2,(H,23,24)
• InChIKey: IBOGRFRZIYFAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-phenyl-1H-imidazol-5-yl]benzoic acid
• IUPAC Traditional name: 2-[3-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-phenylimidazol-4-yl]benzoic acid
• Synonyms: 2-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2722516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56952304
• LogD (pH = 7.4): -0.91675305
• Log P: 0.92589176
• Molar Refractivity: 101.4946 cm^3
• Polarizability: 42.17214 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.71
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4