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

• ChemBase ID: 269856
• Molecular Formular: C13H10BrNOS
• Molecular Mass: 308.1936
• Monoisotopic Mass: 306.96664695
• SMILES: c12sc(nc1CCCC2=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C13H10BrNOS/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: QTIKHTMMYJIJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167162
• PubChem SID: 164325766
• PubChem CID: 50987368

CALCULATED PROPERTIES

• Acid pKa: 14.840562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7397873
• LogD (pH = 7.4): 3.7397957
• Log P: 3.7397957
• Molar Refractivity: 81.6198 cm^3
• Polarizability: 27.861095 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.817

Product Information

• Purity: 95%