4-({5-[(2,4-difluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoic acid

• ChemBase ID: 37792
• Molecular Formular: C17H11F2N3O4S
• Molecular Mass: 391.3487464
• Monoisotopic Mass: 391.04383329
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1F)F)COc1ccc(cc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1nnc(s1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H11F2N3O4S/c18-10-3-6-13(12(19)7-10)20-15(23)16-22-21-14(27-16)8-26-11-4-1-9(2-5-11)17(24)25/h1-7H,8H2,(H,20,23)(H,24,25)
• InChIKey: PMCGHPATMOFOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(2,4-difluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoic acid
• IUPAC Traditional name: 4-({5-[(2,4-difluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoic acid
• Synonyms: 4-[(5-{[(2,4-Difluorophenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD12028297
• PubChem SID: 161001099
• PubChem CID: 25220672

CALCULATED PROPERTIES

• Acid pKa: 4.3509874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.601747
• LogD (pH = 7.4): -0.7872473
• Log P: 2.8006766
• Molar Refractivity: 94.4917 cm^3
• Polarizability: 33.96967 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false