2-bromo-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 95314
• Molecular Formular: C9H6BrFN2OS
• Molecular Mass: 289.1241432
• Monoisotopic Mass: 287.93682404
• SMILES: n1c(sc2c1cc(cc2)F)NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1nc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H6BrFN2OS/c10-4-8(14)13-9-12-6-3-5(11)1-2-7(6)15-9/h1-3H,4H2,(H,12,13,14)
• InChIKey: IITXJRHHQHZFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(5-fluoro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N1-(5-fluoro-1,3-benzothiazol-2-yl)-2-bromoacetamide

Database IDs

• MDL Number: MFCD00177781
• PubChem SID: 162081964
• PubChem CID: 2779555

CALCULATED PROPERTIES

• Acid pKa: 10.6158495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9009697
• LogD (pH = 7.4): 2.9007223
• Log P: 2.900973
• Molar Refractivity: 59.4181 cm^3
• Polarizability: 23.085026 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true