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

C28H26N4O7S — CID 4702898

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

methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4702898) has the molecular formula C28H26N4O7S and a molecular weight of 562.60 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4702898
• Molecular Formula: C28H26N4O7S
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.15
• IUPAC Name: methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3nc4c(C)cccn4c3C)C2c2ccc(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C28H26N4O7S/c1-13-8-7-11-31-15(3)20(30-25(13)31)22(33)19-21(16-9-10-17(37-4)18(12-16)38-5)32(26(35)23(19)34)28-29-14(2)24(40-28)27(36)39-6/h7-12,21,33H,1-6H3
• InChIKey: UBGLMNHSCKOJIA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 132.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.15
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4702898) is methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3nc4c(C)cccn4c3C)C2c2ccc(OC)c(OC)c2)nc1C.

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

The InChIKey is UBGLMNHSCKOJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7S/c1-13-8-7-11-31-15(3)20(30-25(13)31)22(33)19-21(16-9-10-17(37-4)18(12-16)38-5)32(26(35)23(19)34)28-29-14(2)24(40-28)27(36)39-6/h7-12,21,33H,1-6H3.

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

methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 562.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4702898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).