1,2-thiazole-5-carbaldehyde

• ChemBase ID: 78418
• Molecular Formular: C4H3NOS
• Molecular Mass: 113.13772
• Monoisotopic Mass: 112.99353472
• SMILES: s1nccc1C=O
• Canonical SMILES: O=Cc1ccns1
• InChI: InChI=1S/C4H3NOS/c6-3-4-1-2-5-7-4/h1-3H
• InChIKey: TVFJIXAFZXREJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazole-5-carbaldehyde
• IUPAC Traditional name: 1,2-thiazole-5-carbaldehyde
• Synonyms: 5-Formylisothiazole; Isothiazole-5-carboxaldehyde

Database IDs

• CAS Number: 5242-57-9
• PubChem SID: 162043185
• PubChem CID: 138442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7877872
• LogD (pH = 7.4): 0.78780085
• Log P: 0.787801
• Molar Refractivity: 28.3671 cm^3
• Polarizability: 10.105494 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold