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

C35H36N2O7S — CID 3610202

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-pentoxyphenyl)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-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3610202) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 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-pentoxyphenyl)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-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3610202
• Molecular Formula: C35H36N2O7S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.22
• 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-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C35H36N2O7S/c1-5-7-8-13-42-24-11-9-22(18-26(24)41-6-2)31-29(32(38)23-10-12-25-27(19-23)44-15-14-43-25)33(39)34(40)37(31)35-36-30-21(4)16-20(3)17-28(30)45-35/h9-12,16-19,31,38H,5-8,13-15H2,1-4H3
• InChIKey: DTLSHFFNFQUIQQ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	7.28
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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)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-pentoxyphenyl)pyrrolidine-2,3-dione (CID 3610202) 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-pentoxyphenyl)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-pentoxyphenyl)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-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(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-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is DTLSHFFNFQUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-5-7-8-13-42-24-11-9-22(18-26(24)41-6-2)31-29(32(38)23-10-12-25-27(19-23)44-15-14-43-25)33(39)34(40)37(31)35-36-30-21(4)16-20(3)17-28(30)45-35/h9-12,16-19,31,38H,5-8,13-15H2,1-4H3.

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-pentoxyphenyl)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-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 628.75 g/mol, XLogP of 7.28, 10 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-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3610202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).