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

C15H16N2O5S — CID 2091956

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C15H16N2O5S/c1-10-2-4-11(5-3-10)14(20)22-8-12(18)16-6-7-17-13(19)9-23-15(17)21/h2-5H,6-9H2,1H3,(H,16,18)
InChIKeyOIBBSSKDOAANQT-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.96
Rot. Bonds6

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 2091956) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate
PubChem CID2091956
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C15H16N2O5S/c1-10-2-4-11(5-3-10)14(20)22-8-12(18)16-6-7-17-13(19)9-23-15(17)21/h2-5H,6-9H2,1H3,(H,16,18)
InChIKeyOIBBSSKDOAANQT-UHFFFAOYSA-N
XLogP0.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
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-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate (CID 2091956) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is OIBBSSKDOAANQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-10-2-4-11(5-3-10)14(20)22-8-12(18)16-6-7-17-13(19)9-23-15(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] 4-methylbenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 336.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-methylbenzoate is sourced from PubChem (CID 2091956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).