prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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

C33H32N2O8S — CID 98188317

About prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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

prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 98188317) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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: prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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: 98188317
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OCC=C)c(OCC)c2)nc1C
• InChI: InChI=1S/C33H32N2O8S/c1-6-13-41-24-12-9-20(17-25(24)40-8-3)27-26(28(36)21-10-11-23-22(16-21)15-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)42-14-7-2/h6-7,9-12,16-18,27,36H,1-2,8,13-15H2,3-5H3/b28-26+/t18-,27+/m0/s1
• InChIKey: BGIIRRBXPGSAHO-NSOCNUKWSA-N
• XLogP: 5.71
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.71
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 98188317) is prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OCC=C)c(OCC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 BGIIRRBXPGSAHO-NSOCNUKWSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-6-13-41-24-12-9-20(17-25(24)40-8-3)27-26(28(36)21-10-11-23-22(16-21)15-18(4)43-23)29(37)31(38)35(27)33-34-19(5)30(44-33)32(39)42-14-7-2/h6-7,9-12,16-18,27,36H,1-2,8,13-15H2,3-5H3/b28-26+/t18-,27+/m0/s1.

What are the key properties of prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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?

prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 616.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-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 98188317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).