5-[(methylsulfanyl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

• ChemBase ID: 798449
• Molecular Formular: C10H11N3O5S
• Molecular Mass: 285.27644
• Monoisotopic Mass: 285.04194147
• SMILES: O1C(=O)N(CC1CSC)N=Cc1oc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C=NN1CC(OC1=O)CSC
• InChI: InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3
• InChIKey: SRQKTCXJCCHINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one
• Synonyms: 5-methylthiomethyl-3-(5-nitrofurfurylideneamino)-2-oxazolidone

Database IDs

• CAS Number: 4936-47-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7220606
• LogD (pH = 7.4): 1.7220606
• Log P: 1.7220606
• Molar Refractivity: 66.8771 cm^3
• Polarizability: 25.312727 Å^3
• Polar Surface Area: 98.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%