ethyl 4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxylate

• ChemBase ID: 254145
• Molecular Formular: C6H7NO3S2
• Molecular Mass: 205.25468
• Monoisotopic Mass: 204.98673509
• SMILES: N1C(=O)C(SC1=S)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1SC(=S)NC1=O
• InChI: InChI=1S/C6H7NO3S2/c1-2-10-5(9)3-4(8)7-6(11)12-3/h3H,2H2,1H3,(H,7,8,11)
• InChIKey: ZDQRTEMDYIZKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxylate
• Synonyms: ethyl 4-oxo-2-thioxo-1,3-thiazolidine-5-carboxylate

Database IDs

• MDL Number: MFCD09802077
• PubChem SID: 164310055
• PubChem CID: 12361594

CALCULATED PROPERTIES

• Acid pKa: 5.1038585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80045927
• LogD (pH = 7.4): -0.8975923
• Log P: 1.1091254
• Molar Refractivity: 49.0283 cm^3
• Polarizability: 19.625221 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.043

Product Information

• Purity: 95%