2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-(thiophen-2-ylmethylidene)acetohydrazide

• ChemBase ID: 82654
• Molecular Formular: C10H7BrCl2N4OS
• Molecular Mass: 382.06378
• Monoisotopic Mass: 379.89009922
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/c1cccs1
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/c1cccs1
• InChI: InChI=1S/C10H7BrCl2N4OS/c11-10-15-8(12)9(13)17(10)5-7(18)16-14-4-6-2-1-3-19-6/h1-4H,5H2,(H,16,18)
• InChIKey: IHVTYLSOGSJUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-(thiophen-2-ylmethylidene)acetohydrazide
• IUPAC Traditional name: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-(thiophen-2-ylmethylidene)acetohydrazide
• Synonyms: N'1-(2-thienylmethylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00174538
• PubChem SID: 162069773
• PubChem CID: 9582229

CALCULATED PROPERTIES

• Acid pKa: 11.631241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0089576
• LogD (pH = 7.4): 3.0089443
• Log P: 3.008967
• Molar Refractivity: 80.1021 cm^3
• Polarizability: 30.036566 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true