N-(1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethylidene)hydroxylamine

• ChemBase ID: 82613
• Molecular Formular: C10H10Cl2N4OS
• Molecular Mass: 305.1836
• Monoisotopic Mass: 303.99523732
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(c(s1)/C(=N/O)/C)C
• Canonical SMILES: O/N=C(/c1sc(nc1C)Cn1cnc(c1Cl)Cl)\C
• InChI: InChI=1S/C10H10Cl2N4OS/c1-5-8(6(2)15-17)18-7(14-5)3-16-4-13-9(11)10(16)12/h4,17H,3H2,1-2H3
• InChIKey: VOPOMBVUSCQNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethylidene)hydroxylamine
• IUPAC Traditional name: N-(1-{2-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethylidene)hydroxylamine
• Synonyms: 1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one oxime

Database IDs

• MDL Number: MFCD00107906
• PubChem SID: 162069732
• PubChem CID: 9582225

CALCULATED PROPERTIES

• Acid pKa: 7.922932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5058833
• LogD (pH = 7.4): 1.3956696
• Log P: 1.5090983
• Molar Refractivity: 72.3296 cm^3
• Polarizability: 27.209002 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true