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

• ChemBase ID: 231496
• Molecular Formular: C17H11N3O4S
• Molecular Mass: 353.35194
• Monoisotopic Mass: 353.04702685
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(ccc(c1)OC)O)C#N)c1nccs1
• Canonical SMILES: N#Cc1cc(cn(c1=O)c1nccs1)C(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C17H11N3O4S/c1-24-12-2-3-14(21)13(7-12)15(22)11-6-10(8-18)16(23)20(9-11)17-19-4-5-25-17/h2-7,9,21H,1H3
• InChIKey: QSXLTFLMENFXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03973160
• PubChem SID: 164287406
• PubChem CID: 2414361

CALCULATED PROPERTIES

• Acid pKa: 7.7010736
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4287477
• LogD (pH = 7.4): 2.2568426
• Log P: 2.4314542
• Molar Refractivity: 90.7153 cm^3
• Polarizability: 33.70619 Å^3
• Polar Surface Area: 103.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%