2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 13322
• Molecular Formular: C9H6Cl2N2OS
• Molecular Mass: 261.12774
• Monoisotopic Mass: 259.95778918
• SMILES: c1(cc2c(cc1)nc(s2)NC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C9H6Cl2N2OS/c10-4-8(14)13-9-12-6-2-1-5(11)3-7(6)15-9/h1-3H,4H2,(H,12,13,14)
• InChIKey: XUVJLNSGXUWBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide; 2-Chloro-N-(6-chloro-benzothiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD02668183
• PubChem SID: 160976629
• PubChem CID: 763236

CALCULATED PROPERTIES

• Acid pKa: 10.565428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.176817
• LogD (pH = 7.4): 3.1765387
• Log P: 3.1768205
• Molar Refractivity: 61.023 cm^3
• Polarizability: 24.28117 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.669

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%