(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C24H22N2O6S — CID 126071062

About (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126071062) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126071062
• Molecular Formula: C24H22N2O6S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.12
• IUPAC Name: (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H22N2O6S/c1-4-6-18-12-17(14-21-23(27)25(11-5-2)24(28)33-21)13-20(31-3)22(18)32-15-16-7-9-19(10-8-16)26(29)30/h4-5,7-10,12-14H,1-2,6,11,15H2,3H3/b21-14+
• InChIKey: FFCJWGNGQGUHKZ-KGENOOAVSA-N
• XLogP: 5.13
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126071062) is (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The InChIKey is FFCJWGNGQGUHKZ-KGENOOAVSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-4-6-18-12-17(14-21-23(27)25(11-5-2)24(28)33-21)13-20(31-3)22(18)32-15-16-7-9-19(10-8-16)26(29)30/h4-5,7-10,12-14H,1-2,6,11,15H2,3H3/b21-14+.

What are the key properties of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 466.52 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126071062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).