(Z)-N-[2-(1H-1,3-benzodiazol-2-yl)-1-(thiophen-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 252877
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(nc2c([nH]1)cccc2)C/C(=N/O)/c1sccc1
• Canonical SMILES: O/N=C(\c1cccs1)/Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3OS/c17-16-11(12-6-3-7-18-12)8-13-14-9-4-1-2-5-10(9)15-13/h1-7,17H,8H2,(H,14,15)/b16-11-
• InChIKey: RNXDQPRNNRNWSG-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[2-(1H-1,3-benzodiazol-2-yl)-1-(thiophen-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[2-(1H-1,3-benzodiazol-2-yl)-1-(thiophen-2-yl)ethylidene]hydroxylamine
• Synonyms: (1Z)-2-(1H-benzimidazol-2-yl)-1-thien-2-ylethanone oxime

Database IDs

• MDL Number: MFCD08691203
• PubChem SID: 164308787
• PubChem CID: 16227481

CALCULATED PROPERTIES

• Acid pKa: 7.9696674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7610335
• LogD (pH = 7.4): 2.839975
• Log P: 2.9513974
• Molar Refractivity: 70.282 cm^3
• Polarizability: 27.984076 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%