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

C16H18N2O5S2 — CID 7229523

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H18N2O5S2/c1-11-4-2-3-5-12(11)24-10-15(21)23-8-13(19)17-6-7-18-14(20)9-25-16(18)22/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyIZCKBFXGBIABGY-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.44
Rot. Bonds8

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7229523) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7229523
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H18N2O5S2/c1-11-4-2-3-5-12(11)24-10-15(21)23-8-13(19)17-6-7-18-14(20)9-25-16(18)22/h2-5H,6-10H2,1H3,(H,17,19)
InChIKeyIZCKBFXGBIABGY-UHFFFAOYSA-N
XLogP1.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.44
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-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7229523) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=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-(2-methylphenyl)sulfanylacetate?
The InChIKey is IZCKBFXGBIABGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-11-4-2-3-5-12(11)24-10-15(21)23-8-13(19)17-6-7-18-14(20)9-25-16(18)22/h2-5H,6-10H2,1H3,(H,17,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 382.46 g/mol, XLogP of 1.44, 8 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-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7229523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).