ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H34N2O8S — CID 98380036

About ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98380036) has the molecular formula C32H34N2O8S and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98380036
• Molecular Formula: C32H34N2O8S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.20
• IUPAC Name: ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
• InChI: InChI=1S/C32H34N2O8S/c1-6-13-41-23-12-9-19(16-24(23)39-7-2)26-25(27(35)20-10-11-22-21(15-20)14-17(4)42-22)28(36)30(37)34(26)32-33-18(5)29(43-32)31(38)40-8-3/h9-12,15-17,26,35H,6-8,13-14H2,1-5H3/b27-25+/t17-,26-/m0/s1
• InChIKey: SQBOGJXESIFOPF-XVTRYDTASA-N
• XLogP: 5.77
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.77
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98380036) is ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC.

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

The InChIKey is SQBOGJXESIFOPF-XVTRYDTASA-N. The full InChI is InChI=1S/C32H34N2O8S/c1-6-13-41-23-12-9-19(16-24(23)39-7-2)26-25(27(35)20-10-11-22-21(15-20)14-17(4)42-22)28(36)30(37)34(26)32-33-18(5)29(43-32)31(38)40-8-3/h9-12,15-17,26,35H,6-8,13-14H2,1-5H3/b27-25+/t17-,26-/m0/s1.

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

ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S,3E)-2-(3-ethoxy-4-propoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98380036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).