4-{5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}butanoic acid

• ChemBase ID: 37747
• Molecular Formular: C13H12FN3O3S
• Molecular Mass: 309.3160832
• Monoisotopic Mass: 309.05834048
• SMILES: s1c(nnc1C(=O)Nc1cc(ccc1)F)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nnc(s1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C13H12FN3O3S/c14-8-3-1-4-9(7-8)15-12(20)13-17-16-10(21-13)5-2-6-11(18)19/h1,3-4,7H,2,5-6H2,(H,15,20)(H,18,19)
• InChIKey: KJDVLIBDLUMZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}butanoic acid
• IUPAC Traditional name: 4-{5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}butanoic acid
• Synonyms: 4-(5-{[(3-Fluorophenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD12028251
• PubChem SID: 161001054
• PubChem CID: 25220626

CALCULATED PROPERTIES

• Acid pKa: 3.2671173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46161294
• LogD (pH = 7.4): -1.7181189
• Log P: 1.7529197
• Molar Refractivity: 76.5513 cm^3
• Polarizability: 27.64299 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false