2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 239522
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1(ncc(s1)C=O)c1oc(cc1)C
• Canonical SMILES: O=Cc1cnc(s1)c1ccc(o1)C
• InChI: InChI=1S/C9H7NO2S/c1-6-2-3-8(12-6)9-10-4-7(5-11)13-9/h2-5H,1H3
• InChIKey: NUCZJWCEJJECPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14615235
• PubChem SID: 164295432
• PubChem CID: 61281732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7615566
• LogD (pH = 7.4): 1.7615585
• Log P: 1.7615585
• Molar Refractivity: 60.2767 cm^3
• Polarizability: 18.974333 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.393

Product Information

• Purity: 95%