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

C33H32N2O7S — CID 98382047

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

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98382047) has the molecular formula C33H32N2O7S and a molecular weight of 600.69 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98382047
• Molecular Formula: C33H32N2O7S
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.19
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1
• InChI: InChI=1S/C33H32N2O7S/c1-3-5-6-15-40-22-10-7-20(8-11-22)29-28(30(36)21-9-14-25-26(18-21)42-17-16-41-25)31(37)32(38)35(29)33-34-24-13-12-23(39-4-2)19-27(24)43-33/h7-14,18-19,29,36H,3-6,15-17H2,1-2H3/b30-28+/t29-/m1/s1
• InChIKey: YIUZNRZUZKVLPF-WGGXKBPPSA-N
• XLogP: 6.66
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	6.66
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 (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 98382047) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1.

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

The InChIKey is YIUZNRZUZKVLPF-WGGXKBPPSA-N. The full InChI is InChI=1S/C33H32N2O7S/c1-3-5-6-15-40-22-10-7-20(8-11-22)29-28(30(36)21-9-14-25-26(18-21)42-17-16-41-25)31(37)32(38)35(29)33-34-24-13-12-23(39-4-2)19-27(24)43-33/h7-14,18-19,29,36H,3-6,15-17H2,1-2H3/b30-28+/t29-/m1/s1.

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

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 600.69 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).