5-phenyl-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 246368
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: s1c(cnc1C=O)c1ccccc1
• Canonical SMILES: O=Cc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-7-10-11-6-9(13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: KOEXIFWBDMYROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 5-phenyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 5-phenyl-1,3-thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD11846732
• PubChem SID: 164302278
• PubChem CID: 13968796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.654704
• LogD (pH = 7.4): 2.65471
• Log P: 2.65471
• Molar Refractivity: 52.2347 cm^3
• Polarizability: 20.975561 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%