2-chloro-4-(4-phenyl-1,3-thiazol-2-yl)-6-(pyridin-2-ylsulfanyl)pyridine

• ChemBase ID: 86700
• Molecular Formular: C19H12ClN3S2
• Molecular Mass: 381.90168
• Monoisotopic Mass: 381.01611708
• SMILES: n1c(c2cc(nc(c2)Sc2ncccc2)Cl)scc1c1ccccc1
• Canonical SMILES: Clc1nc(Sc2ccccn2)cc(c1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H12ClN3S2/c20-16-10-14(11-18(23-16)25-17-8-4-5-9-21-17)19-22-15(12-24-19)13-6-2-1-3-7-13/h1-12H
• InChIKey: APBJHZKNUBYCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-phenyl-1,3-thiazol-2-yl)-6-(pyridin-2-ylsulfanyl)pyridine
• IUPAC Traditional name: 2-chloro-4-(4-phenyl-1,3-thiazol-2-yl)-6-(pyridin-2-ylsulfanyl)pyridine
• Synonyms: 2-[2-chloro-6-(2-pyridylthio)-4-pyridyl]-4-phenyl-1,3-thiazole

Database IDs

• MDL Number: MFCD00221354
• PubChem SID: 162073816
• PubChem CID: 2799936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.456093
• LogD (pH = 7.4): 6.456422
• Log P: 6.456426
• Molar Refractivity: 115.9956 cm^3
• Polarizability: 42.132282 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false