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

C33H30N2O7S — CID 5118724

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5118724) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5118724
• Molecular Formula: C33H30N2O7S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.18
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C33H30N2O7S/c1-5-11-40-22-9-7-20(16-24(22)39-6-2)29-27(30(36)21-8-10-23-25(17-21)42-13-12-41-23)31(37)32(38)35(29)33-34-28-19(4)14-18(3)15-26(28)43-33/h5,7-10,14-17,29,36H,1,6,11-13H2,2-4H3
• InChIKey: CECZCGQCQJNBMF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 5118724) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC.

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

The InChIKey is CECZCGQCQJNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-5-11-40-22-9-7-20(16-24(22)39-6-2)29-27(30(36)21-8-10-23-25(17-21)42-13-12-41-23)31(37)32(38)35(29)33-34-28-19(4)14-18(3)15-26(28)43-33/h5,7-10,14-17,29,36H,1,6,11-13H2,2-4H3.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 598.68 g/mol, XLogP of 6.27, 8 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5118724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).