prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C37H36N2O8S — CID 3495500

About prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3495500) has the molecular formula C37H36N2O8S and a molecular weight of 668.77 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3495500
• Molecular Formula: C37H36N2O8S
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.22
• IUPAC Name: prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)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)c3ccc(OCCC)cc3)C2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C
• InChI: InChI=1S/C37H36N2O8S/c1-5-19-45-27-16-13-25(14-17-27)32(40)30-31(26-15-18-28(29(21-26)44-7-3)47-22-24-11-9-8-10-12-24)39(35(42)33(30)41)37-38-23(4)34(48-37)36(43)46-20-6-2/h6,8-18,21,31,40H,2,5,7,19-20,22H2,1,3-4H3
• InChIKey: WBLWFMXWIRANOO-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	7.19
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-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3495500) is prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)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)c3ccc(OCCC)cc3)C2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WBLWFMXWIRANOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O8S/c1-5-19-45-27-16-13-25(14-17-27)32(40)30-31(26-15-18-28(29(21-26)44-7-3)47-22-24-11-9-8-10-12-24)39(35(42)33(30)41)37-38-23(4)34(48-37)36(43)46-20-6-2/h6,8-18,21,31,40H,2,5,7,19-20,22H2,1,3-4H3.

What are the key properties of prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 668.77 g/mol, XLogP of 7.19, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3495500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).