5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C32H30N2O7S — CID 4872375

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

5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4872375) has the molecular formula C32H30N2O7S and a molecular weight of 586.67 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 4872375
• Molecular Formula: C32H30N2O7S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.18
• IUPAC Name: 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1
• InChI: InChI=1S/C32H30N2O7S/c1-3-5-13-39-21-8-6-7-19(16-21)28-27(29(35)20-9-12-24-25(17-20)41-15-14-40-24)30(36)31(37)34(28)32-33-23-11-10-22(38-4-2)18-26(23)42-32/h6-12,16-18,28,35H,3-5,13-15H2,1-2H3
• InChIKey: LFCUWFMYFYHXCH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	6.27
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': '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-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 4872375) is 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1.

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

The InChIKey is LFCUWFMYFYHXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7S/c1-3-5-13-39-21-8-6-7-19(16-21)28-27(29(35)20-9-12-24-25(17-20)41-15-14-40-24)30(36)31(37)34(28)32-33-23-11-10-22(38-4-2)18-26(23)42-32/h6-12,16-18,28,35H,3-5,13-15H2,1-2H3.

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

5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 586.67 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4872375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).