N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide

C25H19FN2O4S — CID 4185163

About N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide (PubChem CID 4185163) has the molecular formula C25H19FN2O4S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
• PubChem CID: 4185163
• Molecular Formula: C25H19FN2O4S
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.10
• IUPAC Name: N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C25H19FN2O4S/c26-19-10-6-17(7-11-19)16-22-24(30)28(25(31)33-22)15-14-27-23(29)18-8-12-21(13-9-18)32-20-4-2-1-3-5-20/h1-13,16H,14-15H2,(H,27,29)
• InChIKey: CSHADZSCEZBNLJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide?

The IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide (CID 4185163) is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide.

What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide?

The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide is O=C(NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide?

The InChIKey is CSHADZSCEZBNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4S/c26-19-10-6-17(7-11-19)16-22-24(30)28(25(31)33-22)15-14-27-23(29)18-8-12-21(13-9-18)32-20-4-2-1-3-5-20/h1-13,16H,14-15H2,(H,27,29).

What are the key properties of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide?

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide has a molecular weight of 462.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide is sourced from PubChem (CID 4185163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).