6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile

• ChemBase ID: 245238
• Molecular Formular: C15H9N3OS2
• Molecular Mass: 311.38146
• Monoisotopic Mass: 311.01870392
• SMILES: c1(c2nc(cs2)c2ccccc2)c(=O)[nH]c(c(c1)C#N)S
• Canonical SMILES: N#Cc1cc(c2scc(n2)c2ccccc2)c(=O)[nH]c1S
• InChI: InChI=1S/C15H9N3OS2/c16-7-10-6-11(13(19)18-14(10)20)15-17-12(8-21-15)9-4-2-1-3-5-9/h1-6,8H,(H2,18,19,20)
• InChIKey: FQHZLWYXTKXQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanyl-1H-pyridine-3-carbonitrile
• Synonyms: 2-mercapto-6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)-1,6-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD06655271
• PubChem SID: 164301148
• PubChem CID: 5692141

CALCULATED PROPERTIES

• Acid pKa: 6.4792914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0239608
• LogD (pH = 7.4): 1.9582342
• Log P: 3.0635283
• Molar Refractivity: 94.3312 cm^3
• Polarizability: 33.088455 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%