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

• ChemBase ID: 235812
• Molecular Formular: C8H5NOS2
• Molecular Mass: 195.2614
• Monoisotopic Mass: 194.98125579
• SMILES: c1(ncc(s1)C=O)c1sccc1
• Canonical SMILES: O=Cc1cnc(s1)c1cccs1
• InChI: InChI=1S/C8H5NOS2/c10-5-6-4-9-8(12-6)7-2-1-3-11-7/h1-5H
• InChIKey: OGLRIDOHTCKNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14615183
• PubChem SID: 164291722
• PubChem CID: 23560655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.278893
• LogD (pH = 7.4): 2.2788985
• Log P: 2.2788987
• Molar Refractivity: 59.626 cm^3
• Polarizability: 18.998411 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%