methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate

C30H24N4O5S — CID 6195136

About methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6195136) has the molecular formula C30H24N4O5S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6195136
• Molecular Formula: C30H24N4O5S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.15
• IUPAC Name: methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C30H24N4O5S/c1-15-7-12-20-21(14-15)40-30(31-20)34-24(18-8-10-19(11-9-18)29(38)39-4)22(26(36)28(34)37)25(35)23-17(3)33-13-5-6-16(2)27(33)32-23/h5-14,24,35H,1-4H3/b25-22+
• InChIKey: WRJGOBXRIXUFJF-YYDJUVGSSA-N
• XLogP: 5.28
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	5.28
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6195136) is methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is WRJGOBXRIXUFJF-YYDJUVGSSA-N. The full InChI is InChI=1S/C30H24N4O5S/c1-15-7-12-20-21(14-15)40-30(31-20)34-24(18-8-10-19(11-9-18)29(38)39-4)22(26(36)28(34)37)25(35)23-17(3)33-13-5-6-16(2)27(33)32-23/h5-14,24,35H,1-4H3/b25-22+.

What are the key properties of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 552.61 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6195136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).