N-benzyl-4-ethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116291
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: n1c(sc2c1c(OCC)ccc2)NCc1ccccc1
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCc1ccccc1
• InChI: InChI=1S/C16H16N2OS/c1-2-19-13-9-6-10-14-15(13)18-16(20-14)17-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18)
• InChIKey: XPDWETRSXBSZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-ethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-ethoxy-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-4-ethoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986760
• PubChem SID: 162100970
• PubChem CID: 33678353

CALCULATED PROPERTIES

• Acid pKa: 15.069228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1935563
• LogD (pH = 7.4): 4.194103
• Log P: 4.19411
• Molar Refractivity: 82.6202 cm^3
• Polarizability: 32.557667 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.05

Product Information

• Purity: 95+%