3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

• ChemBase ID: 798442
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: O1C(=S)N(C(=O)C1=CC=C1N(CCC1)C)CC
• Canonical SMILES: CCN1C(=S)OC(=CC=C2CCCN2C)C1=O
• InChI: InChI=1S/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3
• InChIKey: YADMFLGOGVPZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• IUPAC Traditional name: 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• Synonyms: 3-ethyl-5-((1-methyl-2-pyrrolidinylidene)ethylidene)-2-thioxooxazolidin-4-one

Database IDs

• CAS Number: 41504-26-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9765984
• LogD (pH = 7.4): 0.789713
• Log P: 1.5104575
• Molar Refractivity: 74.28 cm^3
• Polarizability: 27.384394 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%