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

C9H13NO4S — CID 14989817

IUPACethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)CSC1=O
InChIInChI=1S/C9H13NO4S/c1-2-14-8(12)4-3-5-10-7(11)6-15-9(10)13/h2-6H2,1H3
InChIKeyLVJQWZNRYMRTRR-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.03
Rot. Bonds5

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

ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate (PubChem CID 14989817) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
PubChem CID14989817
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)CSC1=O
InChIInChI=1S/C9H13NO4S/c1-2-14-8(12)4-3-5-10-7(11)6-15-9(10)13/h2-6H2,1H3
InChIKeyLVJQWZNRYMRTRR-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate 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 ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The IUPAC name of ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate (CID 14989817) is ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The canonical SMILES for ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate is CCOC(=O)CCCN1C(=O)CSC1=O.
What is the InChIKey of ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The InChIKey is LVJQWZNRYMRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-14-8(12)4-3-5-10-7(11)6-15-9(10)13/h2-6H2,1H3.
What are the key properties of ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate has a molecular weight of 231.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate is sourced from PubChem (CID 14989817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).