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

• ChemBase ID: 14010
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(c2cc(c(cc2)C)N)nc2c(s1)cccc2
• Canonical SMILES: Cc1ccc(cc1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-9-6-7-10(8-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: RLYKSASURFRWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00579040
• PubChem SID: 160977317
• PubChem CID: 735970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8186836
• LogD (pH = 7.4): 3.8226862
• Log P: 3.8227375
• Molar Refractivity: 81.9719 cm^3
• Polarizability: 28.868885 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false