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

C30H26N2O7S — CID 4977432

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4977432) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4977432
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1
• InChI: InChI=1S/C30H26N2O7S/c1-3-36-19-8-5-17(6-9-19)26-25(27(33)18-7-12-22-23(15-18)39-14-13-38-22)28(34)29(35)32(26)30-31-21-11-10-20(37-4-2)16-24(21)40-30/h5-12,15-16,26,33H,3-4,13-14H2,1-2H3
• InChIKey: DLXDGKNWRPSBQC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.49
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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 4977432) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1.

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

The InChIKey is DLXDGKNWRPSBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-3-36-19-8-5-17(6-9-19)26-25(27(33)18-7-12-22-23(15-18)39-14-13-38-22)28(34)29(35)32(26)30-31-21-11-10-20(37-4-2)16-24(21)40-30/h5-12,15-16,26,33H,3-4,13-14H2,1-2H3.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 558.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4977432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).