2-bromo-N-(5,7-difluoro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 95315
• Molecular Formular: C9H5BrF2N2OS
• Molecular Mass: 307.1146064
• Monoisotopic Mass: 305.92740223
• SMILES: n1c(NC(=O)CBr)sc2c1cc(cc2F)F
• Canonical SMILES: BrCC(=O)Nc1nc2c(s1)c(F)cc(c2)F
• InChI: InChI=1S/C9H5BrF2N2OS/c10-3-7(15)14-9-13-6-2-4(11)1-5(12)8(6)16-9/h1-2H,3H2,(H,13,14,15)
• InChIKey: PPTYBCITWVFSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5,7-difluoro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(5,7-difluoro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Bromo-N-(5,7-difluoro-1,3-benzothiazol-2-yl)acetamide; 2-(Bromoacetamido)-5,7-difluoro-1,3-benzothiazole

Database IDs

• MDL Number: MFCD00177782
• PubChem SID: 162081965
• PubChem CID: 2779557

CALCULATED PROPERTIES

• Acid pKa: 10.660582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0436718
• LogD (pH = 7.4): 3.0434487
• Log P: 3.0436752
• Molar Refractivity: 59.6345 cm^3
• Polarizability: 22.97048 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: Harmful