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

• ChemBase ID: 262796
• Molecular Formular: C8H5NOS2
• Molecular Mass: 195.2614
• Monoisotopic Mass: 194.98125579
• SMILES: c1(nc(cs1)C=O)c1cscc1
• Canonical SMILES: O=Cc1csc(n1)c1cscc1
• InChI: InChI=1S/C8H5NOS2/c10-3-7-5-12-8(9-7)6-1-2-11-4-6/h1-5H
• InChIKey: QXHCPMXMQIOHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12818487
• PubChem SID: 164318706
• PubChem CID: 45792165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8242917
• LogD (pH = 7.4): 2.8242962
• Log P: 2.8242962
• Molar Refractivity: 59.6726 cm^3
• Polarizability: 18.985378 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%