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

• ChemBase ID: 37758
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)Cl)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nnc(s1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C13H12ClN3O3S/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: SYRJWSLECOXZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028262
• PubChem SID: 161001065
• PubChem CID: 25220637

CALCULATED PROPERTIES

• Acid pKa: 3.2747653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.00720211
• LogD (pH = 7.4): -1.2379192
• Log P: 2.2142625
• Molar Refractivity: 81.1397 cm^3
• Polarizability: 29.801886 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