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

• ChemBase ID: 230493
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1(nc2c(o1)cccc2)SCc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)CSc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H13N3O2S/c16-18-14(19)11-7-5-10(6-8-11)9-21-15-17-12-3-1-2-4-13(12)20-15/h1-8H,9,16H2,(H,18,19)
• InChIKey: GIIMLPHBHLFTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147324
• PubChem SID: 164286403
• PubChem CID: 5000631

CALCULATED PROPERTIES

• Acid pKa: 14.38208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8063035
• LogD (pH = 7.4): 2.8071811
• Log P: 2.8071923
• Molar Refractivity: 83.1796 cm^3
• Polarizability: 32.595978 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.245

Product Information

• Purity: 95%