N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229692
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc2c(s1)cccc2)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H14N2OS/c1-2-18-13-9-5-3-7-11(13)16-15-17-12-8-4-6-10-14(12)19-15/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: XQPMBZFGLAEDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(2-ethoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD03152812
• PubChem SID: 164285602
• PubChem CID: 2345551

CALCULATED PROPERTIES

• Acid pKa: 11.629058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4359
• LogD (pH = 7.4): 4.436748
• Log P: 4.4367843
• Molar Refractivity: 76.3 cm^3
• Polarizability: 30.716782 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.076

Product Information

• Purity: 95%