2-(furan-2-yl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 263714
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(nc(cs1)C=O)c1occc1
• Canonical SMILES: O=Cc1csc(n1)c1ccco1
• InChI: InChI=1S/C8H5NO2S/c10-4-6-5-12-8(9-6)7-2-1-3-11-7/h1-5H
• InChIKey: CICRHHYRKYJFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(furan-2-yl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(furan-2-yl)-1,3-thiazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD12776046
• PubChem SID: 164319624
• PubChem CID: 45792407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1041005
• LogD (pH = 7.4): 2.104101
• Log P: 2.104101
• Molar Refractivity: 54.9577 cm^3
• Polarizability: 17.21585 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%