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

C23H22N2O6S — CID 124640605

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

(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124640605) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640605
• Molecular Formula: C23H22N2O6S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.12
• IUPAC Name: (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C23H22N2O6S/c1-4-6-17-11-16(12-19(31-5-2)21(17)30-3)13-20-22(26)24(23(27)32-20)14-15-7-9-18(10-8-15)25(28)29/h4,7-13H,1,5-6,14H2,2-3H3/b20-13+
• InChIKey: FMKNGDZLHMPARK-DEDYPNTBSA-N
• XLogP: 4.97
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	4.97
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-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124640605) is (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC.

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

The InChIKey is FMKNGDZLHMPARK-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-4-6-17-11-16(12-19(31-5-2)21(17)30-3)13-20-22(26)24(23(27)32-20)14-15-7-9-18(10-8-15)25(28)29/h4,7-13H,1,5-6,14H2,2-3H3/b20-13+.

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

(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).