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

C30H24BrNO4S — CID 21376544

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

(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376544) has the molecular formula C30H24BrNO4S and a molecular weight of 574.50 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376544
• Molecular Formula: C30H24BrNO4S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.06
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C30H24BrNO4S/c1-2-35-26-16-21(15-25(31)28(26)36-19-20-9-4-3-5-10-20)17-27-29(33)32(30(34)37-27)18-23-13-8-12-22-11-6-7-14-24(22)23/h3-17H,2,18-19H2,1H3/b27-17+
• InChIKey: RSSFBELNZYZHCL-WPWMEQJKSA-N
• XLogP: 7.82
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376544) is (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is RSSFBELNZYZHCL-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H24BrNO4S/c1-2-35-26-16-21(15-25(31)28(26)36-19-20-9-4-3-5-10-20)17-27-29(33)32(30(34)37-27)18-23-13-8-12-22-11-6-7-14-24(22)23/h3-17H,2,18-19H2,1H3/b27-17+.

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

(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 574.50 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).