(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C23H20N4O8S — CID 124643496

About (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643496) has the molecular formula C23H20N4O8S and a molecular weight of 512.50 g/mol. Its IUPAC name is (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124643496
• Molecular Formula: C23H20N4O8S
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.10
• IUPAC Name: (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O)N1CCCCC1
• InChI: InChI=1S/C23H20N4O8S/c28-21(24-9-2-1-3-10-24)14-25-22(29)20(36-23(25)30)12-15-5-4-6-17(11-15)35-19-8-7-16(26(31)32)13-18(19)27(33)34/h4-8,11-13H,1-3,9-10,14H2/b20-12+
• InChIKey: LMXWUUJJJWEDBT-UDWIEESQSA-N
• XLogP: 4.34
• TPSA: 153.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124643496) is (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O)N1CCCCC1.

What is the InChIKey of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is LMXWUUJJJWEDBT-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20N4O8S/c28-21(24-9-2-1-3-10-24)14-25-22(29)20(36-23(25)30)12-15-5-4-6-17(11-15)35-19-8-7-16(26(31)32)13-18(19)27(33)34/h4-8,11-13H,1-3,9-10,14H2/b20-12+.

What are the key properties of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 512.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).