6-methoxy-2-(4-nitrophenyl)-1,3-benzothiazole

• ChemBase ID: 811824
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: c12sc(nc1ccc(c2)OC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc2c(c1)sc(n2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O3S/c1-19-11-6-7-12-13(8-11)20-14(15-12)9-2-4-10(5-3-9)16(17)18/h2-8H,1H3
• InChIKey: ZSRQOGLPEUHLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(4-nitrophenyl)-1,3-benzothiazole
• IUPAC Traditional name: 6-methoxy-2-(4-nitrophenyl)-1,3-benzothiazole
• Synonyms: 6-METHOXY-2-(4-NITROPHENYL) BENZOTHIAZOLE

Database IDs

• CAS Number: 43036-14-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9203713
• LogD (pH = 7.4): 3.9205527
• Log P: 3.9205549
• Molar Refractivity: 85.014 cm^3
• Polarizability: 30.265574 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%