2-bromo-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 78912
• Molecular Formular: C10H9BrN2O2S
• Molecular Mass: 301.15966
• Monoisotopic Mass: 299.95681054
• SMILES: n1c(sc2c1c(ccc2)OC)NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1sc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C10H9BrN2O2S/c1-15-6-3-2-4-7-9(6)13-10(16-7)12-8(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: PSLXQGJGXXHNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N1-(4-methoxy-1,3-benzothiazol-2-yl)-2-bromoacetamide

Database IDs

• MDL Number: MFCD00113515
• PubChem SID: 162043675
• PubChem CID: 2774424

CALCULATED PROPERTIES

• Acid pKa: 10.690919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6005971
• LogD (pH = 7.4): 2.6003888
• Log P: 2.6006
• Molar Refractivity: 65.6649 cm^3
• Polarizability: 25.815649 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true