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

• ChemBase ID: 248351
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H14N2S/c1-2-11-6-5-7-12(10-11)16-15-17-13-8-3-4-9-14(13)18-15/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: XSXDEBXZYZIMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3-ethylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(3-ethylphenyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD06655533
• PubChem SID: 164304261
• PubChem CID: 4962098

CALCULATED PROPERTIES

• Acid pKa: 13.146133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.194677
• LogD (pH = 7.4): 5.195625
• Log P: 5.1956377
• Molar Refractivity: 74.7304 cm^3
• Polarizability: 29.991955 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.634

Product Information

• Purity: 95%