1,3-benzothiazole-5-carbaldehyde

• ChemBase ID: 289399
• Molecular Formular: C8H5NOS
• Molecular Mass: 163.1964
• Monoisotopic Mass: 163.00918479
• SMILES: O=Cc1ccc2scnc2c1
• Canonical SMILES: O=Cc1ccc2c(c1)ncs2
• InChI: InChI=1S/C8H5NOS/c10-4-6-1-2-8-7(3-6)9-5-11-8/h1-5H
• InChIKey: YMEMSAXFUBUVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 394223-38-2
• PubChem SID: 180674930
• PubChem CID: 21873718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8259516
• LogD (pH = 7.4): 1.8259739
• Log P: 1.8259741
• Molar Refractivity: 43.7127 cm^3
• Polarizability: 17.516088 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%