2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 229415
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(nc2c(s1)cc(cc2C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C11H11ClN2OS/c1-6-3-7(2)10-8(4-6)16-11(14-10)13-9(15)5-12/h3-4H,5H2,1-2H3,(H,13,14,15)
• InChIKey: KWRIGKBFSMBPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4,6-dimethyl-benzothiazol-2-yl)-acetamide

Database IDs

• CAS Number: 568551-21-3
• MDL Number: MFCD03966860
• PubChem SID: 164285325
• PubChem CID: 2392255

CALCULATED PROPERTIES

• Acid pKa: 10.617669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5996149
• LogD (pH = 7.4): 3.5993688
• Log P: 3.5996187
• Molar Refractivity: 66.3006 cm^3
• Polarizability: 25.867237 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%