2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-[(3-nitrophenyl)methylidene]-1,3-thiazole-4-carbohydrazide

• ChemBase ID: 82520
• Molecular Formular: C15H10Cl2N6O3S
• Molecular Mass: 425.2493
• Monoisotopic Mass: 423.99121457
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)C(=O)N/N=C/c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1csc(n1)Cn1cnc(c1Cl)Cl)N/N=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H10Cl2N6O3S/c16-13-14(17)22(8-18-13)6-12-20-11(7-27-12)15(24)21-19-5-9-2-1-3-10(4-9)23(25)26/h1-5,7-8H,6H2,(H,21,24)
• InChIKey: LIOHCHLBGAHVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-[(3-nitrophenyl)methylidene]-1,3-thiazole-4-carbohydrazide
• IUPAC Traditional name: 2-[(4,5-dichloroimidazol-1-yl)methyl]-N'-[(3-nitrophenyl)methylidene]-1,3-thiazole-4-carbohydrazide
• Synonyms: N'4-(3-nitrobenzylidene)-2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3-thiazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD00178180
• PubChem SID: 162069639
• PubChem CID: 9582214

CALCULATED PROPERTIES

• Acid pKa: 11.147415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9924345
• LogD (pH = 7.4): 2.9937978
• Log P: 2.9938848
• Molar Refractivity: 102.8597 cm^3
• Polarizability: 37.320065 Å^3
• Polar Surface Area: 117.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true