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

• ChemBase ID: 82675
• Molecular Formular: C14H10Cl2N4O2S
• Molecular Mass: 369.2258
• Monoisotopic Mass: 367.99015194
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl2N4O2S/c15-12-13(16)20(8-17-12)6-11-18-19-14(22-11)23-7-10(21)9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: XSZCCRCNZZIUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097811
• PubChem SID: 162069794
• PubChem CID: 2778933

CALCULATED PROPERTIES

• Acid pKa: 14.322069
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2327514
• LogD (pH = 7.4): 2.234146
• Log P: 2.234164
• Molar Refractivity: 91.7282 cm^3
• Polarizability: 34.04887 Å^3
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true