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

C32H34N2O7S — CID 4630326

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

prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4630326) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-3-[hydroxy(phenyl)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-pentoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4630326
• Molecular Formula: C32H34N2O7S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.21
• IUPAC Name: prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-3-[hydroxy(phenyl)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)c3ccccc3)C2c2ccc(OCCCCC)c(OCC)c2)nc1C
• InChI: InChI=1S/C32H34N2O7S/c1-5-8-12-18-40-23-16-15-22(19-24(23)39-7-3)26-25(27(35)21-13-10-9-11-14-21)28(36)30(37)34(26)32-33-20(4)29(42-32)31(38)41-17-6-2/h6,9-11,13-16,19,26,35H,2,5,7-8,12,17-18H2,1,3-4H3
• InChIKey: BVXKYHFYNJMOFC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pentoxyphenyl)-3-[hydroxy(phenyl)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-pentoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4630326) is prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-3-[hydroxy(phenyl)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-pentoxyphenyl)-3-[hydroxy(phenyl)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-pentoxyphenyl)-3-[hydroxy(phenyl)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)c3ccccc3)C2c2ccc(OCCCCC)c(OCC)c2)nc1C.

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

The InChIKey is BVXKYHFYNJMOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-5-8-12-18-40-23-16-15-22(19-24(23)39-7-3)26-25(27(35)21-13-10-9-11-14-21)28(36)30(37)34(26)32-33-20(4)29(42-32)31(38)41-17-6-2/h6,9-11,13-16,19,26,35H,2,5,7-8,12,17-18H2,1,3-4H3.

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

prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 590.70 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4630326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).