4-(pyridin-2-yl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 266605
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1([nH]c(=O)sc1)c1ncccc1
• Canonical SMILES: O=c1scc([nH]1)c1ccccn1
• InChI: InChI=1S/C8H6N2OS/c11-8-10-7(5-12-8)6-3-1-2-4-9-6/h1-5H,(H,10,11)
• InChIKey: BTIRGDFIZZGHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(pyridin-2-yl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(pyridin-2-yl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD11220476
• PubChem SID: 164322515
• PubChem CID: 43286791

CALCULATED PROPERTIES

• Acid pKa: 9.868431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8229708
• LogD (pH = 7.4): 0.8306693
• Log P: 0.83209187
• Molar Refractivity: 48.0857 cm^3
• Polarizability: 18.370823 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.985

Product Information

• Purity: 95%