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

C32H34N4O6S — CID 4711432

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

methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4711432) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4711432
• Molecular Formula: C32H34N4O6S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
• InChI: InChI=1S/C32H34N4O6S/c1-6-7-8-9-17-42-22-14-12-21(13-15-22)25-23(26(37)24-20(4)35-16-10-11-18(2)29(35)34-24)27(38)30(39)36(25)32-33-19(3)28(43-32)31(40)41-5/h10-16,25,37H,6-9,17H2,1-5H3
• InChIKey: JBYGMFGZDHAUAM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.09
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': '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 methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4711432) is methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.

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

The InChIKey is JBYGMFGZDHAUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-6-7-8-9-17-42-22-14-12-21(13-15-22)25-23(26(37)24-20(4)35-16-10-11-18(2)29(35)34-24)27(38)30(39)36(25)32-33-19(3)28(43-32)31(40)41-5/h10-16,25,37H,6-9,17H2,1-5H3.

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

methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 602.71 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2-(4-hexoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4711432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).