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

C36H34N2O8S — CID 45128528

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

ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 45128528) has the molecular formula C36H34N2O8S and a molecular weight of 654.74 g/mol. Its IUPAC name is ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 45128528
• Molecular Formula: C36H34N2O8S
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.20
• IUPAC Name: ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-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)CC(C)O4)C2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C
• InChI: InChI=1S/C36H34N2O8S/c1-5-43-28-18-23(12-15-27(28)45-19-22-10-8-7-9-11-22)30-29(31(39)24-13-14-26-25(17-24)16-20(3)46-26)32(40)34(41)38(30)36-37-21(4)33(47-36)35(42)44-6-2/h7-15,17-18,20,30,39H,5-6,16,19H2,1-4H3/b31-29-
• InChIKey: CIXDOCCDZHMTLZ-YCNYHXFESA-N
• XLogP: 6.56
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	6.56
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-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 45128528) is ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-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)CC(C)O4)C2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C.

What is the InChIKey of ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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 CIXDOCCDZHMTLZ-YCNYHXFESA-N. The full InChI is InChI=1S/C36H34N2O8S/c1-5-43-28-18-23(12-15-27(28)45-19-22-10-8-7-9-11-22)30-29(31(39)24-13-14-26-25(17-24)16-20(3)46-26)32(40)34(41)38(30)36-37-21(4)33(47-36)35(42)44-6-2/h7-15,17-18,20,30,39H,5-6,16,19H2,1-4H3/b31-29-.

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

ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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 654.74 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3Z)-2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(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 45128528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).