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

C30H26N2O6S — CID 18828882

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 18828882) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 18828882
• Molecular Formula: C30H26N2O6S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.15
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1
• InChI: InChI=1S/C30H26N2O6S/c1-3-17-5-11-21-24(15-17)39-30(31-21)32-26(18-6-9-20(10-7-18)36-4-2)25(28(34)29(32)35)27(33)19-8-12-22-23(16-19)38-14-13-37-22/h5-12,15-16,26,33H,3-4,13-14H2,1-2H3/b27-25+
• InChIKey: WZJGTDFWUIAMCK-IMVLJIQESA-N
• XLogP: 5.65
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 18828882) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1.

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

The InChIKey is WZJGTDFWUIAMCK-IMVLJIQESA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-3-17-5-11-21-24(15-17)39-30(31-21)32-26(18-6-9-20(10-7-18)36-4-2)25(28(34)29(32)35)27(33)19-8-12-22-23(16-19)38-14-13-37-22/h5-12,15-16,26,33H,3-4,13-14H2,1-2H3/b27-25+.

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 542.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18828882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).