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

• ChemBase ID: 232871
• Molecular Formular: C16H8FN3O3S
• Molecular Mass: 341.3164232
• Monoisotopic Mass: 341.02704035
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(ccc(c1)F)O)C#N)c1nccs1
• Canonical SMILES: N#Cc1cc(cn(c1=O)c1nccs1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H8FN3O3S/c17-11-1-2-13(21)12(6-11)14(22)10-5-9(7-18)15(23)20(8-10)16-19-3-4-24-16/h1-6,8,21H
• InChIKey: UQIGCJCBICLMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263181
• PubChem SID: 164288781
• PubChem CID: 2113346

CALCULATED PROPERTIES

• Acid pKa: 7.005236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7185638
• LogD (pH = 7.4): 2.1977224
• Log P: 2.7318273
• Molar Refractivity: 84.4685 cm^3
• Polarizability: 30.921528 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%