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

• ChemBase ID: 37751
• Molecular Formular: C12H10ClN3O3S
• Molecular Mass: 311.7441
• Monoisotopic Mass: 311.01313988
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc(s1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClN3O3S/c13-7-2-1-3-8(6-7)14-11(19)12-16-15-9(20-12)4-5-10(17)18/h1-3,6H,4-5H2,(H,14,19)(H,17,18)
• InChIKey: PUVMOZJWRCQEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028255
• PubChem SID: 161001058
• PubChem CID: 25220630

CALCULATED PROPERTIES

• Acid pKa: 3.1375842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56629306
• LogD (pH = 7.4): -1.7069411
• Log P: 1.7696937
• Molar Refractivity: 76.5387 cm^3
• Polarizability: 27.984413 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