5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C26H24N2O7S — CID 3387598

About 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3387598) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3387598
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1OCC
• InChI: InChI=1S/C26H24N2O7S/c1-3-32-17-7-5-15(13-19(17)33-4-2)22-21(24(30)25(31)28(22)26-27-9-12-36-26)23(29)16-6-8-18-20(14-16)35-11-10-34-18/h5-9,12-14,22,29H,3-4,10-11H2,1-2H3
• InChIKey: FHPXCQXEDZMGGS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.34
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-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3387598) is 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1OCC.

What is the InChIKey of 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is FHPXCQXEDZMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-3-32-17-7-5-15(13-19(17)33-4-2)22-21(24(30)25(31)28(22)26-27-9-12-36-26)23(29)16-6-8-18-20(14-16)35-11-10-34-18/h5-9,12-14,22,29H,3-4,10-11H2,1-2H3.

What are the key properties of 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 508.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3387598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).