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

C29H23NO4S — CID 21376471

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

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376471) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376471
• Molecular Formula: C29H23NO4S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.13
• IUPAC Name: (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H23NO4S/c1-33-26-16-21(14-15-25(26)34-19-20-8-3-2-4-9-20)17-27-28(31)30(29(32)35-27)18-23-12-7-11-22-10-5-6-13-24(22)23/h2-17H,18-19H2,1H3/b27-17+
• InChIKey: GBJYEDBLLATFAN-WPWMEQJKSA-N
• XLogP: 6.66
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	6.66
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-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376471) is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCc1ccccc1.

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

The InChIKey is GBJYEDBLLATFAN-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H23NO4S/c1-33-26-16-21(14-15-25(26)34-19-20-8-3-2-4-9-20)17-27-28(31)30(29(32)35-27)18-23-12-7-11-22-10-5-6-13-24(22)23/h2-17H,18-19H2,1H3/b27-17+.

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

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 481.57 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).