4-hydroxy-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 268399
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1(NC(=O)c2ccc(cc2)O)scnn1
• Canonical SMILES: O=C(c1ccc(cc1)O)Nc1scnn1
• InChI: InChI=1S/C9H7N3O2S/c13-7-3-1-6(2-4-7)8(14)11-9-12-10-5-15-9/h1-5,13H,(H,11,12,14)
• InChIKey: SJVYEFHMTWKRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 4-hydroxy-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 4-hydroxy-N-(1,3,4-thiadiazol-2-yl)benzamide

Database IDs

• MDL Number: MFCD11130536
• PubChem SID: 164324309
• PubChem CID: 28389959

CALCULATED PROPERTIES

• Acid pKa: 7.756215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2185644
• LogD (pH = 7.4): 1.0699916
• Log P: 1.2208614
• Molar Refractivity: 58.3769 cm^3
• Polarizability: 20.56311 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%