4-(2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid

• ChemBase ID: 228393
• Molecular Formular: C20H19N3O7S
• Molecular Mass: 445.44576
• Monoisotopic Mass: 445.09437096
• SMILES: o1c(nnc1SCC(=O)Nc1ccc(C(=O)O)cc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H19N3O7S/c1-27-14-8-12(9-15(28-2)17(14)29-3)18-22-23-20(30-18)31-10-16(24)21-13-6-4-11(5-7-13)19(25)26/h4-9H,10H2,1-3H3,(H,21,24)(H,25,26)
• InChIKey: JEYPTAVKLRNUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid
• IUPAC Traditional name: 4-(2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid
• Synonyms: 4-{2-[5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetylamino}-benzoic acid

Database IDs

• MDL Number: MFCD03966865
• PubChem SID: 164284303
• PubChem CID: 2392265

CALCULATED PROPERTIES

• Acid pKa: 4.158847
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.7197354
• LogD (pH = 7.4): -0.983588
• Log P: 2.0774434
• Molar Refractivity: 125.4727 cm^3
• Polarizability: 43.274967 Å^3
• Polar Surface Area: 133.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%