N-(2-methoxy-5-methylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229691
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc2c(s1)cccc2)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C15H14N2OS/c1-10-7-8-13(18-2)12(9-10)17-15-16-11-5-3-4-6-14(11)19-15/h3-9H,1-2H3,(H,16,17)
• InChIKey: HQTSMIGJGKNPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(2-methoxy-5-methyl-phenyl)-amine

Database IDs

• MDL Number: MFCD03152616
• PubChem SID: 164285601
• PubChem CID: 2345327

CALCULATED PROPERTIES

• Acid pKa: 11.706926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.592514
• LogD (pH = 7.4): 4.5933657
• Log P: 4.5933976
• Molar Refractivity: 76.5926 cm^3
• Polarizability: 30.637428 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.046

Product Information

• Purity: 95%