N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide

• ChemBase ID: 14165
• Molecular Formular: C8H6ClN3OS
• Molecular Mass: 227.67074
• Monoisotopic Mass: 226.99201051
• SMILES: c12c(NC(=O)CCl)cccc2nsn1
• Canonical SMILES: ClCC(=O)Nc1cccc2c1nsn2
• InChI: InChI=1S/C8H6ClN3OS/c9-4-7(13)10-5-2-1-3-6-8(5)12-14-11-6/h1-3H,4H2,(H,10,13)
• InChIKey: AATZDKLUXUTSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide
• Synonyms: N-Benzo[1,2,5]thiadiazol-4-yl-2-chloro-acetamide

Database IDs

• MDL Number: MFCD00068070
• PubChem SID: 160977472
• PubChem CID: 1120456

CALCULATED PROPERTIES

• Acid pKa: 11.5488825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8919286
• LogD (pH = 7.4): 1.8918997
• Log P: 1.891929
• Molar Refractivity: 56.1566 cm^3
• Polarizability: 21.55208 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