4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzohydrazide

• ChemBase ID: 230489
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c1(nc2c([nH]1)cccc2)SCc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N4OS/c16-19-14(20)11-7-5-10(6-8-11)9-21-15-17-12-3-1-2-4-13(12)18-15/h1-8H,9,16H2,(H,17,18)(H,19,20)
• InChIKey: BFVLGUXANYIAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzohydrazide
• IUPAC Traditional name: 4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzohydrazide
• Synonyms: 4-(1H-Benzoimidazol-2-ylsulfanylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147242
• PubChem SID: 164286399
• PubChem CID: 2360213

CALCULATED PROPERTIES

• Acid pKa: 10.435247
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7245722
• LogD (pH = 7.4): 2.7461925
• Log P: 2.746831
• Molar Refractivity: 85.425 cm^3
• Polarizability: 33.407753 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%