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

• ChemBase ID: 37736
• Molecular Formular: C12H10FN3O3S
• Molecular Mass: 295.2895032
• Monoisotopic Mass: 295.04269042
• SMILES: s1c(nnc1C(=O)Nc1ccccc1F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc(s1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C12H10FN3O3S/c13-7-3-1-2-4-8(7)14-11(19)12-16-15-9(20-12)5-6-10(17)18/h1-4H,5-6H2,(H,14,19)(H,17,18)
• InChIKey: HWFNZIFXIBXUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028242
• PubChem SID: 161001043
• PubChem CID: 25220616

CALCULATED PROPERTIES

• Acid pKa: 3.0249565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1381472
• LogD (pH = 7.4): -2.498348
• Log P: 1.308351
• Molar Refractivity: 71.9503 cm^3
• Polarizability: 25.832 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