5-(1,3-benzothiazol-2-yl)-2-methoxyaniline

• ChemBase ID: 120578
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2OS/c1-17-12-7-6-9(8-10(12)15)14-16-11-4-2-3-5-13(11)18-14/h2-8H,15H2,1H3
• InChIKey: MSIJNZJXLMCTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)-2-methoxyaniline
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)-2-methoxyaniline
• Synonyms: 5-(benzo[d]thiazol-2-yl)-2-methoxyaniline

Database IDs

• PubChem SID: 162214931
• PubChem CID: 799149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1465743
• LogD (pH = 7.4): 3.1515806
• Log P: 3.1516447
• Molar Refractivity: 83.3939 cm^3
• Polarizability: 29.58054 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true