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

C33H32N2O8S — CID 98326856

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

(4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98326856) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98326856
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC
• InChI: InChI=1S/C33H32N2O8S/c1-4-6-13-41-23-11-7-19(16-25(23)39-3)29-28(30(36)20-8-12-24-26(17-20)43-15-14-42-24)31(37)32(38)35(29)33-34-22-10-9-21(40-5-2)18-27(22)44-33/h7-12,16-18,29,36H,4-6,13-15H2,1-3H3/b30-28+/t29-/m0/s1
• InChIKey: QHEKTAGIIFEHHU-MIOXIQPJSA-N
• XLogP: 6.28
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98326856) is (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC.

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

The InChIKey is QHEKTAGIIFEHHU-MIOXIQPJSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-4-6-13-41-23-11-7-19(16-25(23)39-3)29-28(30(36)20-8-12-24-26(17-20)43-15-14-42-24)31(37)32(38)35(29)33-34-22-10-9-21(40-5-2)18-27(22)44-33/h7-12,16-18,29,36H,4-6,13-15H2,1-3H3/b30-28+/t29-/m0/s1.

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

(4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 616.69 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98326856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).