2-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 30422
• Molecular Formular: C10H13ClN2OS
• Molecular Mass: 244.74102
• Monoisotopic Mass: 244.04371173
• SMILES: c1(nc2c(s1)CC(CC2)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)CC(CC2)C
• InChI: InChI=1S/C10H13ClN2OS/c1-6-2-3-7-8(4-6)15-10(12-7)13-9(14)5-11/h6H,2-5H2,1H3,(H,12,13,14)
• InChIKey: AJCKEQISKDYDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide; 2-Chloro-N-(6-methyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide

Database IDs

• CAS Number: 650592-73-7
• MDL Number: MFCD03941358
• PubChem SID: 160993729
• PubChem CID: 3368326

CALCULATED PROPERTIES

• Acid pKa: 10.687936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8369668
• LogD (pH = 7.4): 2.8367589
• Log P: 2.8369715
• Molar Refractivity: 61.901 cm^3
• Polarizability: 23.226927 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false