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

• ChemBase ID: 798441
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: O1C(=S)N(C(=O)C1=CC=C1OCCN1C)CC
• Canonical SMILES: CCN1C(=S)OC(=CC=C2OCCN2C)C1=O
• InChI: InChI=1S/C11H14N2O3S/c1-3-13-10(14)8(16-11(13)17)4-5-9-12(2)6-7-15-9/h4-5H,3,6-7H2,1-2H3
• InChIKey: INQVJWAAYLOMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38632-51-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6984297
• LogD (pH = 7.4): 1.5711024
• Log P: 1.6085126
• Molar Refractivity: 79.7292 cm^3
• Polarizability: 26.2535 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%