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

C15H18N2O7S2 — CID 24982943

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O7S2/c1-16(12-6-7-26(22,23)10-12)14(18)8-24-15(19)9-25-13-4-2-11(3-5-13)17(20)21/h2-5,12H,6-10H2,1H3
InChIKeyKGFPIWRAOAEGCV-UHFFFAOYSA-N
MW402.45 g/mol
LogP0.88
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24982943) has the molecular formula C15H18N2O7S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24982943
Molecular FormulaC15H18N2O7S2
Molecular Weight402.45 g/mol
Exact Mass402.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O7S2/c1-16(12-6-7-26(22,23)10-12)14(18)8-24-15(19)9-25-13-4-2-11(3-5-13)17(20)21/h2-5,12H,6-10H2,1H3
InChIKeyKGFPIWRAOAEGCV-UHFFFAOYSA-N
XLogP0.88
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.88
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)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24982943) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is KGFPIWRAOAEGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7S2/c1-16(12-6-7-26(22,23)10-12)14(18)8-24-15(19)9-25-13-4-2-11(3-5-13)17(20)21/h2-5,12H,6-10H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 402.45 g/mol, XLogP of 0.88, 7 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)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24982943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).