N-(2,1,3-benzothiadiazol-5-yl)-2-chloroacetamide

• ChemBase ID: 27079
• Molecular Formular: C8H6ClN3OS
• Molecular Mass: 227.67074
• Monoisotopic Mass: 226.99201051
• SMILES: c12c(nsn2)ccc(c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)nsn2
• InChI: InChI=1S/C8H6ClN3OS/c9-4-8(13)10-5-1-2-6-7(3-5)12-14-11-6/h1-3H,4H2,(H,10,13)
• InChIKey: SZNNYMQTOGKOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-yl)-2-chloroacetamide
• Synonyms: N-2,1,3-Benzothiadiazol-5-yl-2-chloroacetamide

Database IDs

• MDL Number: MFCD05041227
• PubChem SID: 160990386
• PubChem CID: 1120455

CALCULATED PROPERTIES

• Acid pKa: 12.970212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8919289
• LogD (pH = 7.4): 1.891928
• Log P: 1.891929
• Molar Refractivity: 56.1566 cm^3
• Polarizability: 21.549692 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false