N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116294
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NCc1ccccc1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C16H16N2OS/c1-2-19-13-8-9-14-15(10-13)20-16(18-14)17-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,18)
• InChIKey: WGWKHFGRLSGXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05263771
• PubChem SID: 162101190
• PubChem CID: 5018499

CALCULATED PROPERTIES

• Acid pKa: 14.587726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1891284
• LogD (pH = 7.4): 4.1940465
• Log P: 4.19411
• Molar Refractivity: 82.6202 cm^3
• Polarizability: 32.551067 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.09
• Hydrophobicity(logP): 4.908

Product Information

• Purity: 95%; 95+%