ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H26N2O6S2 — CID 3262945

About ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3262945) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3262945
• Molecular Formula: C26H26N2O6S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.12
• IUPAC Name: ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccs2)c1
• InChI: InChI=1S/C26H26N2O6S2/c1-4-6-12-34-17-10-7-9-16(14-17)21(29)19-20(18-11-8-13-35-18)28(24(31)22(19)30)26-27-15(3)23(36-26)25(32)33-5-2/h7-11,13-14,20,29H,4-6,12H2,1-3H3
• InChIKey: CCGHAHLVAICCDW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.49
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 ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3262945) is ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccs2)c1.

What is the InChIKey of ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is CCGHAHLVAICCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c1-4-6-12-34-17-10-7-9-16(14-17)21(29)19-20(18-11-8-13-35-18)28(24(31)22(19)30)26-27-15(3)23(36-26)25(32)33-5-2/h7-11,13-14,20,29H,4-6,12H2,1-3H3.

What are the key properties of ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(3-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3262945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).