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

• ChemBase ID: 37735
• Molecular Formular: C12H9F2N3O3S
• Molecular Mass: 313.2799664
• Monoisotopic Mass: 313.0332686
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc(s1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C12H9F2N3O3S/c13-6-1-2-8(7(14)5-6)15-11(20)12-17-16-9(21-12)3-4-10(18)19/h1-2,5H,3-4H2,(H,15,20)(H,18,19)
• InChIKey: WBIYOXJYXWIBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028241
• PubChem SID: 161001042
• PubChem CID: 25220615

CALCULATED PROPERTIES

• Acid pKa: 2.989012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.04358
• LogD (pH = 7.4): -2.6695442
• Log P: 1.4510529
• Molar Refractivity: 72.1667 cm^3
• Polarizability: 25.67482 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