3-phenyl-4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 14706
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(C(CC(=O)Nc2nncs2)CC(=O)O)ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1)CC(=O)O)Nc1nncs1
• InChI: InChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: YGDQIDGTLSPHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 3-phenyl-4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 3-Phenyl-4-([1,3,4]thiadiazol-2-ylcarbamoyl)-butyric acid

Database IDs

• MDL Number: MFCD04239347
• PubChem SID: 160978013
• PubChem CID: 647148

CALCULATED PROPERTIES

• Acid pKa: 3.9821916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16610923
• LogD (pH = 7.4): -1.8091749
• Log P: 1.3605068
• Molar Refractivity: 75.8634 cm^3
• Polarizability: 27.865297 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