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

C30H34N2O6S — CID 3511272

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

5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3511272) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3511272
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nccs2)cc1OCC
• InChI: InChI=1S/C30H34N2O6S/c1-4-7-8-17-38-23-14-11-21(19-24(23)36-6-3)26-25(28(34)29(35)32(26)30-31-15-18-39-30)27(33)20-9-12-22(13-10-20)37-16-5-2/h9-15,18-19,26,33H,4-8,16-17H2,1-3H3
• InChIKey: CEWDDSVSJZJYHA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.53
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 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3511272) is 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nccs2)cc1OCC.

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

The InChIKey is CEWDDSVSJZJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-4-7-8-17-38-23-14-11-21(19-24(23)36-6-3)26-25(28(34)29(35)32(26)30-31-15-18-39-30)27(33)20-9-12-22(13-10-20)37-16-5-2/h9-15,18-19,26,33H,4-8,16-17H2,1-3H3.

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

5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 550.68 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3511272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).