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

C24H24N2O6S — CID 124667107

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

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667107) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667107
• Molecular Formula: C24H24N2O6S
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.14
• IUPAC Name: (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OCC)c1OCC
• InChI: InChI=1S/C24H24N2O6S/c1-4-9-17-12-16(13-20(31-5-2)22(17)32-6-3)14-21-23(27)25(24(28)33-21)15-18-10-7-8-11-19(18)26(29)30/h4,7-8,10-14H,1,5-6,9,15H2,2-3H3/b21-14+
• InChIKey: FPSAAEFOZJEJFK-KGENOOAVSA-N
• XLogP: 5.36
• 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	468.53
LogP ≤ 5	5.36
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-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667107) is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OCC)c1OCC.

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

The InChIKey is FPSAAEFOZJEJFK-KGENOOAVSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-4-9-17-12-16(13-20(31-5-2)22(17)32-6-3)14-21-23(27)25(24(28)33-21)15-18-10-7-8-11-19(18)26(29)30/h4,7-8,10-14H,1,5-6,9,15H2,2-3H3/b21-14+.

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

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 468.53 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).