5,6-dimethoxy-2-methyl-1,3-benzothiazole

• ChemBase ID: 261202
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: n1c2c(sc1C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2sc(nc2cc1OC)C
• InChI: InChI=1S/C10H11NO2S/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6/h4-5H,1-3H3
• InChIKey: SOWIEKUNTPLSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5,6-dimethoxy-2-methyl-1,3-benzothiazole
• Synonyms: 5,6-dimethoxy-2-methyl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD00272393
• PubChem SID: 164317112
• PubChem CID: 112829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9141071
• LogD (pH = 7.4): 1.921104
• Log P: 1.921194
• Molar Refractivity: 54.4958 cm^3
• Polarizability: 22.40393 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%