2-methyl-1,3-benzothiazole-5-carbaldehyde

• ChemBase ID: 288811
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: O=Cc1ccc2sc(C)nc2c1
• Canonical SMILES: O=Cc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C9H7NOS/c1-6-10-8-4-7(5-11)2-3-9(8)12-6/h2-5H,1H3
• InChIKey: PONNYPGVGULWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-1,3-benzothiazole-5-carbaldehyde
• Synonyms: 2-Methylbenzo[d]thiazole-5-carbaldehyde

Database IDs

• CAS Number: 20061-46-5
• MDL Number: MFCD02690143
• PubChem SID: 180674342
• PubChem CID: 2308820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9488691
• LogD (pH = 7.4): 1.9490367
• Log P: 1.9490389
• Molar Refractivity: 48.1534 cm^3
• Polarizability: 19.274113 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%