4-{5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazole-2-amido}benzoic acid

• ChemBase ID: 37787
• Molecular Formular: C17H12FN3O3S
• Molecular Mass: 357.3588832
• Monoisotopic Mass: 357.05834048
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C(=O)O)Cc1ccccc1F
• Canonical SMILES: O=C(c1nnc(s1)Cc1ccccc1F)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H12FN3O3S/c18-13-4-2-1-3-11(13)9-14-20-21-16(25-14)15(22)19-12-7-5-10(6-8-12)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
• InChIKey: YQLOZALSUFLDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazole-2-amido}benzoic acid
• IUPAC Traditional name: 4-{5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazole-2-amido}benzoic acid
• Synonyms: 4-({[5-(2-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-carbonyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD12028292
• PubChem SID: 161001094
• PubChem CID: 25220667

CALCULATED PROPERTIES

• Acid pKa: 4.1480427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6074194
• LogD (pH = 7.4): -0.09402606
• Log P: 2.975411
• Molar Refractivity: 93.0351 cm^3
• Polarizability: 33.3531 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false