ethyl 2-[(2Z)-3-(2-bromoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 249400
• Molecular Formular: C9H12BrNO3S
• Molecular Mass: 294.16548
• Monoisotopic Mass: 292.97212625
• SMILES: C\1(=C\C(=O)OCC)/N(C(=O)CS1)CCBr
• Canonical SMILES: BrCCN1/C(=C/C(=O)OCC)/SCC1=O
• InChI: InChI=1S/C9H12BrNO3S/c1-2-14-9(13)5-8-11(4-3-10)7(12)6-15-8/h5H,2-4,6H2,1H3/b8-5-
• InChIKey: XTXPYSSPMHXYKG-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-3-(2-bromoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-3-(2-bromoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: ethyl (2Z)-[3-(2-bromoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Database IDs

• CAS Number: 92503-35-0
• MDL Number: MFCD06680112
• PubChem SID: 164305310
• PubChem CID: 6235485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5024973
• LogD (pH = 7.4): 1.5024973
• Log P: 1.5024973
• Molar Refractivity: 72.7566 cm^3
• Polarizability: 24.297829 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%