3-phenyl-6H,7H-[1,2]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 283341
• Molecular Formular: C11H7N3OS
• Molecular Mass: 229.25778
• Monoisotopic Mass: 229.03098286
• SMILES: c12c(c(ns1)c1ccccc1)nc[nH]c2=O
• Canonical SMILES: O=c1[nH]cnc2c1snc2c1ccccc1
• InChI: InChI=1S/C11H7N3OS/c15-11-10-9(12-6-13-11)8(14-16-10)7-4-2-1-3-5-7/h1-6H,(H,12,13,15)
• InChIKey: PYERYCKBJGGKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-6H,7H-[1,2]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 3-phenyl-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 3-phenyl-6H,7H-pyrimido[4,5-d][1,2]thiazol-7-one

Database IDs

• MDL Number: MFCD14729164
• PubChem SID: 180668872
• PubChem CID: 12553641

CALCULATED PROPERTIES

• Acid pKa: 9.157665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8597857
• LogD (pH = 7.4): 1.8532125
• Log P: 1.8598703
• Molar Refractivity: 63.3887 cm^3
• Polarizability: 23.739838 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%