1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-3,3-dimethylbutan-2-one

• ChemBase ID: 82677
• Molecular Formular: C12H14Cl2N4O2S
• Molecular Mass: 349.23616
• Monoisotopic Mass: 348.02145207
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)C(C)(C)C
• Canonical SMILES: Clc1n(cnc1Cl)Cc1nnc(o1)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C12H14Cl2N4O2S/c1-12(2,3)7(19)5-21-11-17-16-8(20-11)4-18-6-15-9(13)10(18)14/h6H,4-5H2,1-3H3
• InChIKey: SYSNIBQPXPJRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-({5-[(4,5-dichloroimidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-3,3-dimethylbutan-2-one
• Synonyms: 1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}thio)-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD00111855
• PubChem SID: 162069796
• PubChem CID: 2778936

CALCULATED PROPERTIES

• Acid pKa: 17.937544
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6076744
• LogD (pH = 7.4): 2.609069
• Log P: 2.6090868
• Molar Refractivity: 85.1646 cm^3
• Polarizability: 31.887472 Å^3
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true