ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H36N2O9S — CID 3379522

About ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3379522) has the molecular formula C33H36N2O9S and a molecular weight of 636.72 g/mol. Its IUPAC name is ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3379522
• Molecular Formula: C33H36N2O9S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.21
• IUPAC Name: ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
• InChI: InChI=1S/C33H36N2O9S/c1-5-8-9-14-42-22-12-10-20(17-24(22)40-6-2)27-26(28(36)21-11-13-23-25(18-21)44-16-15-43-23)29(37)31(38)35(27)33-34-19(4)30(45-33)32(39)41-7-3/h10-13,17-18,27,36H,5-9,14-16H2,1-4H3
• InChIKey: SZKKDWFKXFJZED-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 133.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3379522) is ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC.

What is the InChIKey of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is SZKKDWFKXFJZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O9S/c1-5-8-9-14-42-22-12-10-20(17-24(22)40-6-2)27-26(28(36)21-11-13-23-25(18-21)44-16-15-43-23)29(37)31(38)35(27)33-34-19(4)30(45-33)32(39)41-7-3/h10-13,17-18,27,36H,5-9,14-16H2,1-4H3.

What are the key properties of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3379522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).