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

C14H13ClN2O5S — CID 2413592

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H13ClN2O5S/c15-10-3-1-2-9(6-10)13(20)22-7-11(18)16-4-5-17-12(19)8-23-14(17)21/h1-3,6H,4-5,7-8H2,(H,16,18)
InChIKeyMIDRJEYOZJRBSY-UHFFFAOYSA-N
MW356.79 g/mol
LogP1.31
Rot. Bonds6

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 2413592) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID2413592
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H13ClN2O5S/c15-10-3-1-2-9(6-10)13(20)22-7-11(18)16-4-5-17-12(19)8-23-14(17)21/h1-3,6H,4-5,7-8H2,(H,16,18)
InChIKeyMIDRJEYOZJRBSY-UHFFFAOYSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate (CID 2413592) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is MIDRJEYOZJRBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c15-10-3-1-2-9(6-10)13(20)22-7-11(18)16-4-5-17-12(19)8-23-14(17)21/h1-3,6H,4-5,7-8H2,(H,16,18).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 356.79 g/mol, XLogP of 1.31, 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] 3-chlorobenzoate is sourced from PubChem (CID 2413592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).