2,6-dichloro-4-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine

• ChemBase ID: 86743
• Molecular Formular: C14H8Cl3N3OS
• Molecular Mass: 372.65682
• Monoisotopic Mass: 370.94536593
• SMILES: o1c(nnc1SCc1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(o1)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C14H8Cl3N3OS/c15-10-3-1-8(2-4-10)7-22-14-20-19-13(21-14)9-5-11(16)18-12(17)6-9/h1-6H,7H2
• InChIKey: HNMWXCHNAFVGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
• Synonyms: 2-[(4-chlorobenzyl)thio]-5-(2,6-dichloro-4-pyridyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD00833085
• PubChem SID: 162073859
• PubChem CID: 2800098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.947434
• LogD (pH = 7.4): 4.947434
• Log P: 4.947434
• Molar Refractivity: 103.3593 cm^3
• Polarizability: 35.159668 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true