[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C12H13N3O5S — CID 30540393

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESO=C(CSc1cccc[n+]1[O-])OCC(=O)N1CCNC1=O
InChIInChI=1S/C12H13N3O5S/c16-9(14-6-4-13-12(14)18)7-20-11(17)8-21-10-3-1-2-5-15(10)19/h1-3,5H,4,6-8H2,(H,13,18)
InChIKeyRWKRATKQGPEOKC-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.49
Rot. Bonds5

About [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 30540393) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID30540393
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESO=C(CSc1cccc[n+]1[O-])OCC(=O)N1CCNC1=O
InChIInChI=1S/C12H13N3O5S/c16-9(14-6-4-13-12(14)18)7-20-11(17)8-21-10-3-1-2-5-15(10)19/h1-3,5H,4,6-8H2,(H,13,18)
InChIKeyRWKRATKQGPEOKC-UHFFFAOYSA-N
XLogP-0.49
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 30540393) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is O=C(CSc1cccc[n+]1[O-])OCC(=O)N1CCNC1=O.
What is the InChIKey of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is RWKRATKQGPEOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c16-9(14-6-4-13-12(14)18)7-20-11(17)8-21-10-3-1-2-5-15(10)19/h1-3,5H,4,6-8H2,(H,13,18).
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 311.32 g/mol, XLogP of -0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 30540393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).