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

• ChemBase ID: 272919
• Molecular Formular: C13H10FNOS
• Molecular Mass: 247.2880032
• Monoisotopic Mass: 247.04671317
• SMILES: c1(sc2c(n1)CCCC2=O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C13H10FNOS/c14-9-5-2-1-4-8(9)13-15-10-6-3-7-11(16)12(10)17-13/h1-2,4-5H,3,6-7H2
• InChIKey: DDOADTSXEHRASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17437827
• PubChem SID: 164328829
• PubChem CID: 52333433

CALCULATED PROPERTIES

• Acid pKa: 14.752944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1137414
• LogD (pH = 7.4): 3.113745
• Log P: 3.113745
• Molar Refractivity: 74.2134 cm^3
• Polarizability: 24.77011 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%