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

• ChemBase ID: 236274
• Molecular Formular: C8H5NOS2
• Molecular Mass: 195.2614
• Monoisotopic Mass: 194.98125579
• SMILES: c1(ncc(s1)C=O)c1cscc1
• Canonical SMILES: O=Cc1cnc(s1)c1cscc1
• InChI: InChI=1S/C8H5NOS2/c10-4-7-3-9-8(12-7)6-1-2-11-5-6/h1-5H
• InChIKey: IEHYLIZDMBMNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14615196
• PubChem SID: 164292184
• PubChem CID: 61280742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2821763
• LogD (pH = 7.4): 2.2821925
• Log P: 2.2821925
• Molar Refractivity: 59.8419 cm^3
• Polarizability: 18.989468 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%