(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H20BrNO4S — CID 124667358

About (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667358) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667358
• Molecular Formula: C22H20BrNO4S
• Molecular Weight: 474.38 g/mol
• Exact Mass: 473.03
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OCC
• InChI: InChI=1S/C22H20BrNO4S/c1-3-11-28-18-10-9-15(12-19(18)27-4-2)13-20-21(25)24(22(26)29-20)14-16-7-5-6-8-17(16)23/h3,5-10,12-13H,1,4,11,14H2,2H3/b20-13+
• InChIKey: BAPYPEDOOGVXOB-DEDYPNTBSA-N
• XLogP: 5.65
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667358) is (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OCC.

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

The InChIKey is BAPYPEDOOGVXOB-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c1-3-11-28-18-10-9-15(12-19(18)27-4-2)13-20-21(25)24(22(26)29-20)14-16-7-5-6-8-17(16)23/h3,5-10,12-13H,1,4,11,14H2,2H3/b20-13+.

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

(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 474.38 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).