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

• ChemBase ID: 231492
• Molecular Formular: C16H7Cl2N3O3S
• Molecular Mass: 392.21608
• Monoisotopic Mass: 390.95851746
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(c(cc(c1)Cl)Cl)O)C#N)c1nccs1
• Canonical SMILES: N#Cc1cc(cn(c1=O)c1nccs1)C(=O)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C16H7Cl2N3O3S/c17-10-4-11(14(23)12(18)5-10)13(22)9-3-8(6-19)15(24)21(7-9)16-20-1-2-25-16/h1-5,7,23H
• InChIKey: BGAAJYSKWAWJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03973156
• PubChem SID: 164287402
• PubChem CID: 2414355

CALCULATED PROPERTIES

• Acid pKa: 5.294729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3875914
• LogD (pH = 7.4): 2.0140383
• Log P: 3.7972147
• Molar Refractivity: 93.8617 cm^3
• Polarizability: 35.056866 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%