ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate

C8H11NO4S — CID 43365426

IUPACethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)CSC1=O
InChIInChI=1S/C8H11NO4S/c1-2-13-7(11)3-4-9-6(10)5-14-8(9)12/h2-5H2,1H3
InChIKeyNBOLBSJBIIRYLD-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.63
Rot. Bonds4

About ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate

ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 43365426) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID43365426
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Nameethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)CSC1=O
InChIInChI=1S/C8H11NO4S/c1-2-13-7(11)3-4-9-6(10)5-14-8(9)12/h2-5H2,1H3
InChIKeyNBOLBSJBIIRYLD-UHFFFAOYSA-N
XLogP0.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate (CID 43365426) is ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate is CCOC(=O)CCN1C(=O)CSC1=O.
What is the InChIKey of ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is NBOLBSJBIIRYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-2-13-7(11)3-4-9-6(10)5-14-8(9)12/h2-5H2,1H3.
What are the key properties of ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 217.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 43365426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).