(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H16N2O7S — CID 126106633

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126106633) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126106633
• Molecular Formula: C20H16N2O7S
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.07
• IUPAC Name: (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C1=O)OCO2
• InChI: InChI=1S/C20H16N2O7S/c1-2-27-15-9-17-16(28-11-29-17)7-13(15)8-18-19(23)21(20(24)30-18)10-12-4-3-5-14(6-12)22(25)26/h3-9H,2,10-11H2,1H3/b18-8+
• InChIKey: UYBVDLHQZNDZQN-QGMBQPNBSA-N
• XLogP: 3.96
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126106633) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C1=O)OCO2.

What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is UYBVDLHQZNDZQN-QGMBQPNBSA-N. The full InChI is InChI=1S/C20H16N2O7S/c1-2-27-15-9-17-16(28-11-29-17)7-13(15)8-18-19(23)21(20(24)30-18)10-12-4-3-5-14(6-12)22(25)26/h3-9H,2,10-11H2,1H3/b18-8+.

What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126106633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).