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

C23H17BrN2O7S — CID 3386458

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3386458) has the molecular formula C23H17BrN2O7S and a molecular weight of 545.37 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3386458
• Molecular Formula: C23H17BrN2O7S
• Molecular Weight: 545.37 g/mol
• Exact Mass: 543.99
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc(Br)c1O
• InChI: InChI=1S/C23H17BrN2O7S/c1-31-16-10-12(8-13(24)20(16)28)18-17(21(29)22(30)26(18)23-25-4-7-34-23)19(27)11-2-3-14-15(9-11)33-6-5-32-14/h2-4,7-10,18,27-28H,5-6H2,1H3
• InChIKey: QTPVWVOBHWIOHS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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-bromo-4-hydroxy-5-methoxyphenyl)-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-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3386458) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-bromo-4-hydroxy-5-methoxyphenyl)-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-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc(Br)c1O.

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

The InChIKey is QTPVWVOBHWIOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O7S/c1-31-16-10-12(8-13(24)20(16)28)18-17(21(29)22(30)26(18)23-25-4-7-34-23)19(27)11-2-3-14-15(9-11)33-6-5-32-14/h2-4,7-10,18,27-28H,5-6H2,1H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-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 545.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-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 3386458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).