5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

C10H11N3O6S — CID 71604426

IUPAC5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESCS(=O)CC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1
InChIInChI=1S/C10H11N3O6S/c1-20(17)6-8-5-12(10(14)19-8)11-4-7-2-3-9(18-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+
InChIKeyJGZLCENAQRDCKX-NYYWCZLTSA-N
MW301.28 g/mol
LogP0.72
Rot. Bonds5

About 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one (PubChem CID 71604426) has the molecular formula C10H11N3O6S and a molecular weight of 301.28 g/mol. Its IUPAC name is 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
PubChem CID71604426
Molecular FormulaC10H11N3O6S
Molecular Weight301.28 g/mol
Exact Mass301.04
IUPAC Name5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESCS(=O)CC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1
InChIInChI=1S/C10H11N3O6S/c1-20(17)6-8-5-12(10(14)19-8)11-4-7-2-3-9(18-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+
InChIKeyJGZLCENAQRDCKX-NYYWCZLTSA-N
XLogP0.72
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one (CID 71604426) is 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one is CS(=O)CC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1.
What is the InChIKey of 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The InChIKey is JGZLCENAQRDCKX-NYYWCZLTSA-N. The full InChI is InChI=1S/C10H11N3O6S/c1-20(17)6-8-5-12(10(14)19-8)11-4-7-2-3-9(18-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+.
What are the key properties of 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one has a molecular weight of 301.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71604426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).