[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

C12H12N2O5S2 — CID 2092345

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C12H12N2O5S2/c15-9(6-19-11(17)8-2-1-5-20-8)13-3-4-14-10(16)7-21-12(14)18/h1-2,5H,3-4,6-7H2,(H,13,15)
InChIKeyJJTPTMDAKKOPOW-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.72
Rot. Bonds6

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2092345) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2092345
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C12H12N2O5S2/c15-9(6-19-11(17)8-2-1-5-20-8)13-3-4-14-10(16)7-21-12(14)18/h1-2,5H,3-4,6-7H2,(H,13,15)
InChIKeyJJTPTMDAKKOPOW-UHFFFAOYSA-N
XLogP0.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 2092345) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is JJTPTMDAKKOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c15-9(6-19-11(17)8-2-1-5-20-8)13-3-4-14-10(16)7-21-12(14)18/h1-2,5H,3-4,6-7H2,(H,13,15).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2092345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).