3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H21NO4S — CID 137424431

About 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 137424431) has the molecular formula C26H21NO4S and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 137424431
• Molecular Formula: C26H21NO4S
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.12
• IUPAC Name: 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)SC(=Cc2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O
• InChI: InChI=1S/C26H21NO4S/c1-2-27-25(29)24(32-26(27)30)16-18-8-14-22(15-9-18)31-17-23(28)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-16H,2,17H2,1H3
• InChIKey: XURRBPWEXUPOOA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.67
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 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 137424431) is 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)SC(=Cc2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O.

What is the InChIKey of 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XURRBPWEXUPOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4S/c1-2-27-25(29)24(32-26(27)30)16-18-8-14-22(15-9-18)31-17-23(28)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-16H,2,17H2,1H3.

What are the key properties of 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 137424431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).