(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C23H18BrNO3S — CID 21376677

About (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376677) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376677
• Molecular Formula: C23H18BrNO3S
• Molecular Weight: 468.37 g/mol
• Exact Mass: 467.02
• IUPAC Name: (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1Br
• InChI: InChI=1S/C23H18BrNO3S/c1-2-28-20-11-10-15(12-19(20)24)13-21-22(26)25(23(27)29-21)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-13H,2,14H2,1H3/b21-13+
• InChIKey: TUTLGEQTTSDLDO-FYJGNVAPSA-N
• XLogP: 6.24
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.37
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376677) is (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1Br.

What is the InChIKey of (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is TUTLGEQTTSDLDO-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c1-2-28-20-11-10-15(12-19(20)24)13-21-22(26)25(23(27)29-21)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-13H,2,14H2,1H3/b21-13+.

What are the key properties of (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 468.37 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).