1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 82609
• Molecular Formular: C10H9Cl2N3OS
• Molecular Mass: 290.16896
• Monoisotopic Mass: 288.98433828
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(c(s1)C(=O)C)C
• Canonical SMILES: CC(=O)c1sc(nc1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3OS/c1-5-8(6(2)16)17-7(14-5)3-15-4-13-9(11)10(15)12/h4H,3H2,1-2H3
• InChIKey: NEPLAVDZQXIIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206700
• PubChem SID: 162069728
• PubChem CID: 2778828

CALCULATED PROPERTIES

• Acid pKa: 14.817026
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4981439
• LogD (pH = 7.4): 1.4995999
• Log P: 1.4996185
• Molar Refractivity: 68.5079 cm^3
• Polarizability: 25.847551 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true