(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H17BrN2O6S — CID 124668524

About (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668524) has the molecular formula C20H17BrN2O6S and a molecular weight of 493.34 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668524
• Molecular Formula: C20H17BrN2O6S
• Molecular Weight: 493.34 g/mol
• Exact Mass: 492.00
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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(Br)c1OC
• InChI: InChI=1S/C20H17BrN2O6S/c1-3-29-16-9-13(8-15(21)18(16)28-2)10-17-19(24)22(20(25)30-17)11-12-4-6-14(7-5-12)23(26)27/h4-10H,3,11H2,1-2H3/b17-10+
• InChIKey: SBHNNVLPAXYRMC-LICLKQGHSA-N
• XLogP: 5.00
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.34
LogP ≤ 5	5.00
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-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668524) is (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)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(Br)c1OC.

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

The InChIKey is SBHNNVLPAXYRMC-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17BrN2O6S/c1-3-29-16-9-13(8-15(21)18(16)28-2)10-17-19(24)22(20(25)30-17)11-12-4-6-14(7-5-12)23(26)27/h4-10H,3,11H2,1-2H3/b17-10+.

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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.34 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).