3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C21H24N2O5S2 — CID 51664567

IUPAC3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S2/c1-2-22(17-12-14-30(27,28)15-17)19(24)11-13-23-20(25)18(29-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-10,17H,2,11-15H2,1H3/b9-6+,18-10+/t17-/m1/s1
InChIKeyCGXMJYICEXVMJR-JXEIYGLSSA-N
MW448.57 g/mol
LogP2.70
Rot. Bonds7

About 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 51664567) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID51664567
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S2/c1-2-22(17-12-14-30(27,28)15-17)19(24)11-13-23-20(25)18(29-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-10,17H,2,11-15H2,1H3/b9-6+,18-10+/t17-/m1/s1
InChIKeyCGXMJYICEXVMJR-JXEIYGLSSA-N
XLogP2.70
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41029054
2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51836513
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4900793
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40986783
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4969887
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4901517
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 46924286
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41067744
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6226748
1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
CID 4912713
N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 4870112

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 51664567) is 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCN(C(=O)CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is CGXMJYICEXVMJR-JXEIYGLSSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-2-22(17-12-14-30(27,28)15-17)19(24)11-13-23-20(25)18(29-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-10,17H,2,11-15H2,1H3/b9-6+,18-10+/t17-/m1/s1.
What are the key properties of 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide has a molecular weight of 448.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 51664567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).