4-(1,3-benzothiazol-2-yl)-2-methylaniline

• ChemBase ID: 120657
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: IDBCUMFOZBUJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2-methylaniline
• Synonyms: 4-(benzo[d]thiazol-2-yl)-2-methylaniline

Database IDs

• PubChem SID: 162215010
• PubChem CID: 384525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.821141
• LogD (pH = 7.4): 3.8227174
• Log P: 3.8227375
• Molar Refractivity: 81.9719 cm^3
• Polarizability: 28.864458 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true