N-(1,3-benzothiazol-2-yl)-2-chloro-N-methylacetamide

• ChemBase ID: 260574
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(nc2c(s1)cccc2)N(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H9ClN2OS/c1-13(9(14)6-11)10-12-7-4-2-3-5-8(7)15-10/h2-5H,6H2,1H3
• InChIKey: DKHPUSRJYYCQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-chloro-N-methylacetamide
• Synonyms: N-(1,3-benzothiazol-2-yl)-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD18838630
• PubChem SID: 164316484
• PubChem CID: 54592464

CALCULATED PROPERTIES

• Acid pKa: 16.490467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4368417
• LogD (pH = 7.4): 2.436842
• Log P: 2.436842
• Molar Refractivity: 59.3341 cm^3
• Polarizability: 24.19021 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%