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

C33H36N2O9S — CID 6181576

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

ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6181576) has the molecular formula C33H36N2O9S and a molecular weight of 636.72 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6181576
• Molecular Formula: C33H36N2O9S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.21
• IUPAC Name: ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2ccc(OCCC(C)C)c(OCC)c2)nc1C
• InChI: InChI=1S/C33H36N2O9S/c1-6-40-24-16-20(8-10-22(24)42-13-12-18(3)4)27-26(28(36)21-9-11-23-25(17-21)44-15-14-43-23)29(37)31(38)35(27)33-34-19(5)30(45-33)32(39)41-7-2/h8-11,16-18,27,36H,6-7,12-15H2,1-5H3/b28-26+
• InChIKey: DUCWJVUCEVKFER-BYCLXTJYSA-N
• XLogP: 5.85
• TPSA: 133.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	5.85
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6181576) is ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2ccc(OCCC(C)C)c(OCC)c2)nc1C.

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

The InChIKey is DUCWJVUCEVKFER-BYCLXTJYSA-N. The full InChI is InChI=1S/C33H36N2O9S/c1-6-40-24-16-20(8-10-22(24)42-13-12-18(3)4)27-26(28(36)21-9-11-23-25(17-21)44-15-14-43-23)29(37)31(38)35(27)33-34-19(5)30(45-33)32(39)41-7-2/h8-11,16-18,27,36H,6-7,12-15H2,1-5H3/b28-26+.

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

ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6181576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).