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

• ChemBase ID: 116293
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: c1(nc2c(s1)cc(cc2)CC)NCc1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C16H16N2S/c1-2-12-8-9-14-15(10-12)19-16(18-14)17-11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,17,18)
• InChIKey: PHCPFMYPDGRLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986762
• PubChem SID: 162101061
• PubChem CID: 33678359

CALCULATED PROPERTIES

• Acid pKa: 14.5446825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9486957
• LogD (pH = 7.4): 4.952909
• Log P: 4.952963
• Molar Refractivity: 81.0506 cm^3
• Polarizability: 31.830042 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.56

Product Information

• Purity: 95+%