[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C15H18N4O6S — CID 43032849

IUPAC[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCCC1(C)NC(=O)N(NC(=O)COC(=O)CSc2cccc[n+]2[O-])C1=O
InChIInChI=1S/C15H18N4O6S/c1-3-15(2)13(22)19(14(23)16-15)17-10(20)8-25-12(21)9-26-11-6-4-5-7-18(11)24/h4-7H,3,8-9H2,1-2H3,(H,16,23)(H,17,20)
InChIKeyGLSULJFPDHOBIX-UHFFFAOYSA-N
MW382.40 g/mol
LogP-0.29
Rot. Bonds7

About [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 43032849) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID43032849
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCCC1(C)NC(=O)N(NC(=O)COC(=O)CSc2cccc[n+]2[O-])C1=O
InChIInChI=1S/C15H18N4O6S/c1-3-15(2)13(22)19(14(23)16-15)17-10(20)8-25-12(21)9-26-11-6-4-5-7-18(11)24/h4-7H,3,8-9H2,1-2H3,(H,16,23)(H,17,20)
InChIKeyGLSULJFPDHOBIX-UHFFFAOYSA-N
XLogP-0.29
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 4-sulfamoylbenzoate
CID 43032985
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016403
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289686
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 46693871
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346853
[2-[[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 34879072
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16564815
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555356
2-(2,4-dibromophenoxy)-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 17459336
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-[2-(4-chlorophenyl)ethylamino]benzoate
CID 24531240
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 42974348
[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289684

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 43032849) is [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is CCC1(C)NC(=O)N(NC(=O)COC(=O)CSc2cccc[n+]2[O-])C1=O.
What is the InChIKey of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is GLSULJFPDHOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-3-15(2)13(22)19(14(23)16-15)17-10(20)8-25-12(21)9-26-11-6-4-5-7-18(11)24/h4-7H,3,8-9H2,1-2H3,(H,16,23)(H,17,20).
What are the key properties of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 382.40 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 43032849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).