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

• ChemBase ID: 270215
• Molecular Formular: C8H5NOS2
• Molecular Mass: 195.2614
• Monoisotopic Mass: 194.98125579
• SMILES: c1(nc(cs1)C=O)c1sccc1
• Canonical SMILES: O=Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C8H5NOS2/c10-4-6-5-12-8(9-6)7-2-1-3-11-7/h1-5H
• InChIKey: JBPRGDHUZOZOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12776030
• PubChem SID: 164326125
• PubChem CID: 18411551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8210008
• LogD (pH = 7.4): 2.8210022
• Log P: 2.8210022
• Molar Refractivity: 59.4567 cm^3
• Polarizability: 18.994474 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%