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

• ChemBase ID: 253923
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)C(Cl)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)C(Cl)C
• InChI: InChI=1S/C12H13ClN2OS/c1-8(13)12(16)15(2)7-11-14-9-5-3-4-6-10(9)17-11/h3-6,8H,7H2,1-2H3
• InChIKey: XEDAOJOZFJRAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643916
• PubChem SID: 164309833
• PubChem CID: 43244642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4609866
• LogD (pH = 7.4): 2.4610367
• Log P: 2.4610374
• Molar Refractivity: 68.5167 cm^3
• Polarizability: 27.8642 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%