4-chloro-2-oxo-3-phenyl-2,3-dihydro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 113866
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: n1(c(=O)sc(c1Cl)C=O)c1ccccc1
• Canonical SMILES: O=Cc1sc(=O)n(c1Cl)c1ccccc1
• InChI: InChI=1S/C10H6ClNO2S/c11-9-8(6-13)15-10(14)12(9)7-4-2-1-3-5-7/h1-6H
• InChIKey: MTVFSKBKWKCAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-oxo-3-phenyl-2,3-dihydro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-oxo-3-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-oxo-3-phenyl-2,3-dihydrothiazole-5-carbaldehyde; 4-Chloro-2-oxo-3-phenyl-2,3-dihydro-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD00225733
• PubChem SID: 162100144
• PubChem CID: 2793380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4626703
• LogD (pH = 7.4): 2.4626703
• Log P: 2.4626703
• Molar Refractivity: 70.7425 cm^3
• Polarizability: 22.995028 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.35

Product Information

• Purity: 95+%