2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 269319
• Molecular Formular: C13H10FNOS
• Molecular Mass: 247.2880032
• Monoisotopic Mass: 247.04671317
• SMILES: c12sc(nc1CCCC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C13H10FNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2
• InChIKey: RYKWWGXGOXTIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990633
• PubChem SID: 164325229
• PubChem CID: 50989434

CALCULATED PROPERTIES

• Acid pKa: 14.848774
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1137362
• LogD (pH = 7.4): 3.113745
• Log P: 3.113745
• Molar Refractivity: 74.2134 cm^3
• Polarizability: 24.76002 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%