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

C33H28N4O6S — CID 4702909

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

methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4702909) has the molecular formula C33H28N4O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4702909
• Molecular Formula: C33H28N4O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.17
• IUPAC Name: methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3nc4c(C)cccn4c3C)C2c2ccc(OCc3ccccc3)cc2)nc1C
• InChI: InChI=1S/C33H28N4O6S/c1-18-9-8-16-36-20(3)25(35-30(18)36)27(38)24-26(22-12-14-23(15-13-22)43-17-21-10-6-5-7-11-21)37(31(40)28(24)39)33-34-19(2)29(44-33)32(41)42-4/h5-16,26,38H,17H2,1-4H3
• InChIKey: CCKAEZWTSKXSNC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.71
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4702909) is methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3nc4c(C)cccn4c3C)C2c2ccc(OCc3ccccc3)cc2)nc1C.

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

The InChIKey is CCKAEZWTSKXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6S/c1-18-9-8-16-36-20(3)25(35-30(18)36)27(38)24-26(22-12-14-23(15-13-22)43-17-21-10-6-5-7-11-21)37(31(40)28(24)39)33-34-19(2)29(44-33)32(41)42-4/h5-16,26,38H,17H2,1-4H3.

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

methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 608.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-2,3-dioxo-5-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4702909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).