3,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

• ChemBase ID: 250119
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c12n(c(=O)cc(c1C#N)C)c(cs2)C
• Canonical SMILES: N#Cc1c(C)cc(=O)n2c1scc2C
• InChI: InChI=1S/C10H8N2OS/c1-6-3-9(13)12-7(2)5-14-10(12)8(6)4-11/h3,5H,1-2H3
• InChIKey: YQLHSTADBBGTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• IUPAC Traditional name: 3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• Synonyms: 3,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

Database IDs

• MDL Number: MFCD07339281
• PubChem SID: 164306029
• PubChem CID: 7130677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1808475
• LogD (pH = 7.4): 1.1808475
• Log P: 1.1808475
• Molar Refractivity: 67.7277 cm^3
• Polarizability: 21.108755 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%