(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C26H27N3O5S — CID 6314655

About (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6314655) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6314655
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nccs2)cc1OCC
• InChI: InChI=1S/C26H27N3O5S/c1-3-5-6-14-34-19-8-7-18(16-20(19)33-4-2)22-21(23(30)17-9-11-27-12-10-17)24(31)25(32)29(22)26-28-13-15-35-26/h7-13,15-16,22,30H,3-6,14H2,1-2H3/b23-21+
• InChIKey: MKJAGJUPRARHFU-XTQSDGFTSA-N
• XLogP: 5.13
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 6314655) is (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nccs2)cc1OCC.

What is the InChIKey of (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is MKJAGJUPRARHFU-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-3-5-6-14-34-19-8-7-18(16-20(19)33-4-2)22-21(23(30)17-9-11-27-12-10-17)24(31)25(32)29(22)26-28-13-15-35-26/h7-13,15-16,22,30H,3-6,14H2,1-2H3/b23-21+.

What are the key properties of (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 493.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6314655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).