4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]benzonitrile

• ChemBase ID: 86369
• Molecular Formular: C15H7Cl2N3S
• Molecular Mass: 332.20718
• Monoisotopic Mass: 330.9737736
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H7Cl2N3S/c16-13-5-11(6-14(17)20-13)15-19-12(8-21-15)10-3-1-9(7-18)2-4-10/h1-6,8H
• InChIKey: ASGHPLTXFPBKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]benzonitrile
• IUPAC Traditional name: 4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]benzonitrile
• Synonyms: 4-[2-(2,6-dichloropyridin-4-yl)-1,3-thiazol-4-yl]benzonitrile

Database IDs

• MDL Number: MFCD01765055
• PubChem SID: 162073485
• PubChem CID: 2798624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9767137
• LogD (pH = 7.4): 4.9767513
• Log P: 4.976752
• Molar Refractivity: 96.4291 cm^3
• Polarizability: 34.126247 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true