5-(2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 232375
• Molecular Formular: C16H9N3O3S
• Molecular Mass: 323.32596
• Monoisotopic Mass: 323.03646216
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(O)cccc1)C#N)c1nccs1
• Canonical SMILES: N#Cc1cc(cn(c1=O)c1nccs1)C(=O)c1ccccc1O
• InChI: InChI=1S/C16H9N3O3S/c17-8-10-7-11(14(21)12-3-1-2-4-13(12)20)9-19(15(10)22)16-18-5-6-23-16/h1-7,9,20H
• InChIKey: ZFTRCKXDSNNHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
• Synonyms: 5-(2-Hydroxy-benzoyl)-2-oxo-1-thiazol-2-yl-1,2-dihydro-pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD03962140
• PubChem SID: 164288285
• PubChem CID: 2379245

CALCULATED PROPERTIES

• Acid pKa: 7.280665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.58204
• LogD (pH = 7.4): 2.228457
• Log P: 2.5891254
• Molar Refractivity: 84.2521 cm^3
• Polarizability: 31.157803 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.101

Product Information

• Purity: 95%