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

• ChemBase ID: 59484
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1(c(scn1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1scnc1c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-6-9-10(11-7-13-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: ZCFVPBKIUPRFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Phenyl-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD08060732
• PubChem SID: 162064247
• PubChem CID: 22473470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.510053
• LogD (pH = 7.4): 2.510056
• Log P: 2.510056
• Molar Refractivity: 52.3987 cm^3
• Polarizability: 20.965631 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false