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

• ChemBase ID: 17597
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: c12c(nc(s1)NC(=O)CCl)ccc(c2)NC(=O)C
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)NC(=O)C
• InChI: InChI=1S/C11H10ClN3O2S/c1-6(16)13-7-2-3-8-9(4-7)18-11(14-8)15-10(17)5-12/h2-4H,5H2,1H3,(H,13,16)(H,14,15,17)
• InChIKey: JRUJUWJCYPWFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06753084
• PubChem SID: 160980904
• PubChem CID: 3163490

CALCULATED PROPERTIES

• Acid pKa: 10.566983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8104825
• LogD (pH = 7.4): 1.8102055
• Log P: 1.8104863
• Molar Refractivity: 71.0812 cm^3
• Polarizability: 27.279266 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false