ethyl 2-(4-chloro-5-formyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)acetate

• ChemBase ID: 11667
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: c1(n(c(=O)sc1C=O)CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)Cn1c(=O)sc(c1Cl)C=O
• InChI: InChI=1S/C8H8ClNO4S/c1-2-14-6(12)3-10-7(9)5(4-11)15-8(10)13/h4H,2-3H2,1H3
• InChIKey: ITLZDQLBVPTHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chloro-5-formyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)acetate
• Synonyms: (4-Chloro-5-formyl-2-oxo-thiazol-3-yl)-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD03131893
• PubChem SID: 160974974
• PubChem CID: 769781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78539723
• LogD (pH = 7.4): 0.78539723
• Log P: 0.78539723
• Molar Refractivity: 66.5672 cm^3
• Polarizability: 21.721104 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.806

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%