5-bromo-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 289766
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: Brc1cc2c(sc(=O)[nH]2)cc1
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)s2
• InChI: InChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: BNWQDLHPYANRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 5-bromo-3H-1,3-benzothiazol-2-one
• Synonyms: 5-Bromobenzo[d]thiazol-2(3H)-one

Database IDs

• CAS Number: 199475-45-1
• MDL Number: MFCD01312116
• PubChem SID: 180675297
• PubChem CID: 2801273

CALCULATED PROPERTIES

• Acid pKa: 11.157759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7582662
• LogD (pH = 7.4): 2.758195
• Log P: 2.7582672
• Molar Refractivity: 50.3303 cm^3
• Polarizability: 18.597397 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%