ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate

C17H15NO5S — CID 73031041

IUPACethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate
SMILESCCOC(=O)CCc1coc2ccc(C=C3SC(=O)NC3=O)cc12
InChIInChI=1S/C17H15NO5S/c1-2-22-15(19)6-4-11-9-23-13-5-3-10(7-12(11)13)8-14-16(20)18-17(21)24-14/h3,5,7-9H,2,4,6H2,1H3,(H,18,20,21)
InChIKeyYKEWNJRDWWFEKL-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.25
Rot. Bonds5

About ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate

ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate (PubChem CID 73031041) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate
PubChem CID73031041
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Nameethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate
SMILESCCOC(=O)CCc1coc2ccc(C=C3SC(=O)NC3=O)cc12
InChIInChI=1S/C17H15NO5S/c1-2-22-15(19)6-4-11-9-23-13-5-3-10(7-12(11)13)8-14-16(20)18-17(21)24-14/h3,5,7-9H,2,4,6H2,1H3,(H,18,20,21)
InChIKeyYKEWNJRDWWFEKL-UHFFFAOYSA-N
XLogP3.25
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate with MolForge

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Related Compounds

5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73050497
(5Z)-5-[(3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10264530
(E)-3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 11646722
5-[(3-bromo-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-bromo-3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 162103848
(5E)-5-[[3-[(E)-3-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-enyl]-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87451387
(E)-N-cyclopentyl-3-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]prop-2-enamide
CID 11509211
N-cyclobutyl-3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]prop-2-enamide
CID 73045607
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5E)-5-(dibenzofuran-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5293778
ethyl 2-[2-chloro-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 1232252
methyl 2-amino-3-[2-amino-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 87407503
5-[(2-methyl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate (CID 73031041) is ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate is CCOC(=O)CCc1coc2ccc(C=C3SC(=O)NC3=O)cc12.
What is the InChIKey of ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate?
The InChIKey is YKEWNJRDWWFEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-2-22-15(19)6-4-11-9-23-13-5-3-10(7-12(11)13)8-14-16(20)18-17(21)24-14/h3,5,7-9H,2,4,6H2,1H3,(H,18,20,21).
What are the key properties of ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate?
ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate has a molecular weight of 345.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1-benzofuran-3-yl]propanoate is sourced from PubChem (CID 73031041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).