4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C34H34N4O5S — CID 4703683

About 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4703683) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4703683
• Molecular Formula: C34H34N4O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.22
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1
• InChI: InChI=1S/C34H34N4O5S/c1-5-7-8-17-43-23-13-9-12-22(18-23)29-27(30(39)28-21(4)37-16-10-11-20(3)32(37)36-28)31(40)33(41)38(29)34-35-25-15-14-24(42-6-2)19-26(25)44-34/h9-16,18-19,29,39H,5-8,17H2,1-4H3
• InChIKey: QIGJJGOCHYCCHV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	7.15
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': '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 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4703683) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1.

What is the InChIKey of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QIGJJGOCHYCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5S/c1-5-7-8-17-43-23-13-9-12-22(18-23)29-27(30(39)28-21(4)37-16-10-11-20(3)32(37)36-28)31(40)33(41)38(29)34-35-25-15-14-24(42-6-2)19-26(25)44-34/h9-16,18-19,29,39H,5-8,17H2,1-4H3.

What are the key properties of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 610.74 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4703683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).