5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C26H27N3O6S — CID 5173139

About 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5173139) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 5173139
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OCC
• InChI: InChI=1S/C26H27N3O6S/c1-5-13-35-19-12-9-17(14-20(19)34-6-2)22-21(23(30)16-7-10-18(33-4)11-8-16)24(31)25(32)29(22)26-28-27-15(3)36-26/h7-12,14,22,30H,5-6,13H2,1-4H3
• InChIKey: PMBYARHSTZOKRW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 5173139) is 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OCC.

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

The InChIKey is PMBYARHSTZOKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-5-13-35-19-12-9-17(14-20(19)34-6-2)22-21(23(30)16-7-10-18(33-4)11-8-16)24(31)25(32)29(22)26-28-27-15(3)36-26/h7-12,14,22,30H,5-6,13H2,1-4H3.

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

5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 509.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5173139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).