2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide

C11H17N3O4S2 — CID 167261153

IUPAC2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C11H17N3O4S2/c1-2-12-8(15)5-19-6-9(16)13-3-4-14-10(17)7-20-11(14)18/h2-7H2,1H3,(H,12,15)(H,13,16)
InChIKeyJXCHCVQUSSSOJT-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.33
Rot. Bonds8

About 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide

2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide (PubChem CID 167261153) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
PubChem CID167261153
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C11H17N3O4S2/c1-2-12-8(15)5-19-6-9(16)13-3-4-14-10(17)7-20-11(14)18/h2-7H2,1H3,(H,12,15)(H,13,16)
InChIKeyJXCHCVQUSSSOJT-UHFFFAOYSA-N
XLogP-0.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide?
The IUPAC name of 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide (CID 167261153) is 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide is CCNC(=O)CSCC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide?
The InChIKey is JXCHCVQUSSSOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-2-12-8(15)5-19-6-9(16)13-3-4-14-10(17)7-20-11(14)18/h2-7H2,1H3,(H,12,15)(H,13,16).
What are the key properties of 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide?
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide has a molecular weight of 319.41 g/mol, XLogP of -0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 167261153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).