2,2-dichloro-3-methyl-1,3-thiazolidine-4,5-dione

• ChemBase ID: 82490
• Molecular Formular: C4H3Cl2NO2S
• Molecular Mass: 200.04312
• Monoisotopic Mass: 198.9261547
• SMILES: N1(C(SC(=O)C1=O)(Cl)Cl)C
• Canonical SMILES: O=C1SC(N(C1=O)C)(Cl)Cl
• InChI: InChI=1S/C4H3Cl2NO2S/c1-7-2(8)3(9)10-4(7,5)6/h1H3
• InChIKey: RQWUTQKQHWAMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-3-methyl-1,3-thiazolidine-4,5-dione
• IUPAC Traditional name: 2,2-dichloro-3-methyl-1,3-thiazolidine-4,5-dione
• Synonyms: 2,2-dichloro-3-methyl-1,3-thiazolane-4,5-dione

Database IDs

• MDL Number: MFCD00206634
• PubChem SID: 162069609
• PubChem CID: 2778645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9859146
• LogD (pH = 7.4): 1.9859146
• Log P: 1.9859146
• Molar Refractivity: 40.1612 cm^3
• Polarizability: 15.766339 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true