2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H36N2O7S — CID 6249451

About 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6249451) has the molecular formula C32H36N2O7S and a molecular weight of 592.71 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6249451
• Molecular Formula: C32H36N2O7S
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)C2c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C32H36N2O7S/c1-6-8-17-40-24-15-11-22(12-16-24)27(35)25-26(21-9-13-23(14-10-21)39-7-2)34(30(37)28(25)36)32-33-20(5)29(42-32)31(38)41-18-19(3)4/h9-16,19,26,35H,6-8,17-18H2,1-5H3/b27-25+
• InChIKey: ZLLMNELBPHMZFU-IMVLJIQESA-N
• XLogP: 6.47
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	6.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6249451) is 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)C2c2ccc(OCC)cc2)cc1.

What is the InChIKey of 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ZLLMNELBPHMZFU-IMVLJIQESA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-6-8-17-40-24-15-11-22(12-16-24)27(35)25-26(21-9-13-23(14-10-21)39-7-2)34(30(37)28(25)36)32-33-20(5)29(42-32)31(38)41-18-19(3)4/h9-16,19,26,35H,6-8,17-18H2,1-5H3/b27-25+.

What are the key properties of 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 592.71 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6249451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).