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

• ChemBase ID: 113867
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: n1(c(=O)sc(c1Cl)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1sc(=O)n(c1Cl)Cc1ccccc1
• InChI: InChI=1S/C11H8ClNO2S/c12-10-9(7-14)16-11(15)13(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: MCIMMWBPHJTTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03085539
• PubChem SID: 162099156
• PubChem CID: 820752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.529185
• LogD (pH = 7.4): 2.529185
• Log P: 2.529185
• Molar Refractivity: 75.5775 cm^3
• Polarizability: 24.830156 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.484

Product Information

• Purity: 95+%