[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C16H20N2O7S2 — CID 24687517

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S2/c1-2-17(13-7-8-27(23,24)11-13)15(19)9-25-16(20)10-26-14-5-3-12(4-6-14)18(21)22/h3-6,13H,2,7-11H2,1H3
InChIKeyIIIFMWHKJGPPDI-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.27
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24687517) has the molecular formula C16H20N2O7S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24687517
Molecular FormulaC16H20N2O7S2
Molecular Weight416.48 g/mol
Exact Mass416.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S2/c1-2-17(13-7-8-27(23,24)11-13)15(19)9-25-16(20)10-26-14-5-3-12(4-6-14)18(21)22/h3-6,13H,2,7-11H2,1H3
InChIKeyIIIFMWHKJGPPDI-UHFFFAOYSA-N
XLogP1.27
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24687517) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is IIIFMWHKJGPPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7S2/c1-2-17(13-7-8-27(23,24)11-13)15(19)9-25-16(20)10-26-14-5-3-12(4-6-14)18(21)22/h3-6,13H,2,7-11H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 416.48 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24687517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).