2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 79320
• Molecular Formular: C11H8ClN3S
• Molecular Mass: 249.71932
• Monoisotopic Mass: 249.01274595
• SMILES: n1c(C)scc1c1c(nc(c(c1)C#N)Cl)C
• Canonical SMILES: N#Cc1cc(c2csc(n2)C)c(nc1Cl)C
• InChI: InChI=1S/C11H8ClN3S/c1-6-9(10-5-16-7(2)15-10)3-8(4-13)11(12)14-6/h3,5H,1-2H3
• InChIKey: WTHYDGPBYTXJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)nicotinonitrile

Database IDs

• CAS Number: 246020-85-9
• MDL Number: MFCD00828991
• PubChem SID: 162044083
• PubChem CID: 2774964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3817909
• LogD (pH = 7.4): 2.3821898
• Log P: 2.3821948
• Molar Refractivity: 64.4936 cm^3
• Polarizability: 25.466864 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true