5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C20H20N2O4S — CID 73050497

IUPAC5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3occ(CCC(=O)N4CCCCC4)c3c2)S1
InChIInChI=1S/C20H20N2O4S/c23-18(22-8-2-1-3-9-22)7-5-14-12-26-16-6-4-13(10-15(14)16)11-17-19(24)21-20(25)27-17/h4,6,10-12H,1-3,5,7-9H2,(H,21,24,25)
InChIKeyWRRMZUCLGGPBGP-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.70
Rot. Bonds4

About 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73050497) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73050497
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3occ(CCC(=O)N4CCCCC4)c3c2)S1
InChIInChI=1S/C20H20N2O4S/c23-18(22-8-2-1-3-9-22)7-5-14-12-26-16-6-4-13(10-15(14)16)11-17-19(24)21-20(25)27-17/h4,6,10-12H,1-3,5,7-9H2,(H,21,24,25)
InChIKeyWRRMZUCLGGPBGP-UHFFFAOYSA-N
XLogP3.70
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73050497) is 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3occ(CCC(=O)N4CCCCC4)c3c2)S1.
What is the InChIKey of 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WRRMZUCLGGPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-18(22-8-2-1-3-9-22)7-5-14-12-26-16-6-4-13(10-15(14)16)11-17-19(24)21-20(25)27-17/h4,6,10-12H,1-3,5,7-9H2,(H,21,24,25).
What are the key properties of 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-oxo-3-piperidin-1-ylpropyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73050497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).