2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 265894
• Molecular Formular: C13H11NOS
• Molecular Mass: 229.29754
• Monoisotopic Mass: 229.05613498
• SMILES: c12sc(nc1CCCC2=O)c1ccccc1
• Canonical SMILES: O=C1CCCc2c1sc(n2)c1ccccc1
• InChI: InChI=1S/C13H11NOS/c15-11-8-4-7-10-12(11)16-13(14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: LDXLKSGOQIQGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Database IDs

• MDL Number: MFCD14705873
• PubChem SID: 164321804
• PubChem CID: 12755129

CALCULATED PROPERTIES

• Acid pKa: 14.841964
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9710345
• LogD (pH = 7.4): 2.9710429
• Log P: 2.971043
• Molar Refractivity: 73.997 cm^3
• Polarizability: 25.08457 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%