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

• ChemBase ID: 249766
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C11H11ClN2OS/c1-14(11(15)6-12)7-10-13-8-4-2-3-5-9(8)16-10/h2-5H,6-7H2,1H3
• InChIKey: SGTOYJUUZREMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323200
• PubChem SID: 164305676
• PubChem CID: 4962665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8922224
• LogD (pH = 7.4): 1.8922725
• Log P: 1.8922732
• Molar Refractivity: 64.0228 cm^3
• Polarizability: 26.026232 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78°C
• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%