(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H19ClN2O6S — CID 124641826

About (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124641826) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124641826
• Molecular Formula: C21H19ClN2O6S
• Molecular Weight: 462.91 g/mol
• Exact Mass: 462.07
• IUPAC Name: (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC
• InChI: InChI=1S/C21H19ClN2O6S/c1-3-29-17-10-14(9-16(22)19(17)30-4-2)11-18-20(25)23(21(26)31-18)12-13-5-7-15(8-6-13)24(27)28/h5-11H,3-4,12H2,1-2H3/b18-11+
• InChIKey: WEZJQICMWVYQLT-WOJGMQOQSA-N
• XLogP: 5.28
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.91
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124641826) is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC.

What is the InChIKey of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WEZJQICMWVYQLT-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-3-29-17-10-14(9-16(22)19(17)30-4-2)11-18-20(25)23(21(26)31-18)12-13-5-7-15(8-6-13)24(27)28/h5-11H,3-4,12H2,1-2H3/b18-11+.

What are the key properties of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 462.91 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124641826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).