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

C15H16N2O5S2 — CID 2092922

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C15H16N2O5S2/c1-23-11-5-3-2-4-10(11)14(20)22-8-12(18)16-6-7-17-13(19)9-24-15(17)21/h2-5H,6-9H2,1H3,(H,16,18)
InChIKeyOTLRWUDVAVBWRD-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.38
Rot. Bonds7

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2092922) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2092922
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C15H16N2O5S2/c1-23-11-5-3-2-4-10(11)14(20)22-8-12(18)16-6-7-17-13(19)9-24-15(17)21/h2-5H,6-9H2,1H3,(H,16,18)
InChIKeyOTLRWUDVAVBWRD-UHFFFAOYSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.38
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] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2092922) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is OTLRWUDVAVBWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-23-11-5-3-2-4-10(11)14(20)22-8-12(18)16-6-7-17-13(19)9-24-15(17)21/h2-5H,6-9H2,1H3,(H,16,18).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 368.44 g/mol, XLogP of 1.38, 7 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] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2092922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).