1,3-thiazole-4,5-dicarbaldehyde

• ChemBase ID: 86557
• Molecular Formular: C5H3NO2S
• Molecular Mass: 141.14782
• Monoisotopic Mass: 140.98844934
• SMILES: s1cnc(c1C=O)C=O
• Canonical SMILES: O=Cc1scnc1C=O
• InChI: InChI=1S/C5H3NO2S/c7-1-4-5(2-8)9-3-6-4/h1-3H
• InChIKey: BKHZLTKQOBJPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4,5-dicarbaldehyde
• IUPAC Traditional name: 1,3-thiazole-4,5-dicarbaldehyde
• Synonyms: 1,3-Thiazole-4,5-dicarboxaldehyde

Database IDs

• CAS Number: 39669-78-8
• MDL Number: MFCD09832886
• PubChem SID: 162073673
• PubChem CID: 28875388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8640253
• LogD (pH = 7.4): 0.86402583
• Log P: 0.86402583
• Molar Refractivity: 33.8333 cm^3
• Polarizability: 12.067154 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful