ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C34H38N4O7S — CID 6194342

About ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6194342) has the molecular formula C34H38N4O7S and a molecular weight of 646.77 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6194342
• Molecular Formula: C34H38N4O7S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.25
• IUPAC Name: ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
• InChI: InChI=1S/C34H38N4O7S/c1-7-10-11-17-45-23-15-14-22(18-24(23)43-8-2)27-25(28(39)26-21(6)37-16-12-13-19(4)31(37)36-26)29(40)32(41)38(27)34-35-20(5)30(46-34)33(42)44-9-3/h12-16,18,27,39H,7-11,17H2,1-6H3/b28-25+
• InChIKey: CMKPQNMGBKPBPN-AZPGRJICSA-N
• XLogP: 6.49
• TPSA: 132.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6194342) is ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC.

What is the InChIKey of ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is CMKPQNMGBKPBPN-AZPGRJICSA-N. The full InChI is InChI=1S/C34H38N4O7S/c1-7-10-11-17-45-23-15-14-22(18-24(23)43-8-2)27-25(28(39)26-21(6)37-16-12-13-19(4)31(37)36-26)29(40)32(41)38(27)34-35-20(5)30(46-34)33(42)44-9-3/h12-16,18,27,39H,7-11,17H2,1-6H3/b28-25+.

What are the key properties of ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 646.77 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(3-ethoxy-4-pentoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6194342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).