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

• ChemBase ID: 82518
• Molecular Formular: C8H7Cl2N5OS
• Molecular Mass: 292.14508
• Monoisotopic Mass: 290.97483623
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C8H7Cl2N5OS/c9-6-7(10)15(3-12-6)1-5-13-4(2-17-5)8(16)14-11/h2-3H,1,11H2,(H,14,16)
• InChIKey: RWCZWEHVXZWIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00663648
• PubChem SID: 162069637
• PubChem CID: 2778681

CALCULATED PROPERTIES

• Acid pKa: 13.935805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6162132
• LogD (pH = 7.4): 0.6181514
• Log P: 0.61817634
• Molar Refractivity: 66.92 cm^3
• Polarizability: 24.722738 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true