5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H22FNO4S — CID 3561617

About 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3561617) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3561617
• Molecular Formula: C25H22FNO4S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.13
• IUPAC Name: 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc2ccc(OCC)c(C=C3SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1
• InChI: InChI=1S/C25H22FNO4S/c1-3-30-19-11-7-17-8-12-22(31-4-2)21(20(17)13-19)14-23-24(28)27(25(29)32-23)15-16-5-9-18(26)10-6-16/h5-14H,3-4,15H2,1-2H3
• InChIKey: KFKIZYYLBUQWBA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3561617) is 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc2ccc(OCC)c(C=C3SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1.

What is the InChIKey of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is KFKIZYYLBUQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-3-30-19-11-7-17-8-12-22(31-4-2)21(20(17)13-19)14-23-24(28)27(25(29)32-23)15-16-5-9-18(26)10-6-16/h5-14H,3-4,15H2,1-2H3.

What are the key properties of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 451.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3561617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).