4-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]butanoic acid

• ChemBase ID: 37742
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: s1c(nnc1C(=O)Nc1ccccc1)CCCC(=O)O
• Canonical SMILES: O=C(c1nnc(s1)CCCC(=O)O)Nc1ccccc1
• InChI: InChI=1S/C13H13N3O3S/c17-11(18)8-4-7-10-15-16-13(20-10)12(19)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,19)(H,17,18)
• InChIKey: XCTGVXVKTZPJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]butanoic acid
• IUPAC Traditional name: 4-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]butanoic acid
• Synonyms: 4-[5-(Anilinocarbonyl)-1,3,4-thiadiazol-2-yl]-butanoic acid

Database IDs

• MDL Number: MFCD12028246
• PubChem SID: 161001049
• PubChem CID: 25220621

CALCULATED PROPERTIES

• Acid pKa: 3.2881494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5839407
• LogD (pH = 7.4): -1.822066
• Log P: 1.6102177
• Molar Refractivity: 76.3349 cm^3
• Polarizability: 27.857704 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