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

C32H30N4O5S — CID 4703806

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4703806) has the molecular formula C32H30N4O5S and a molecular weight of 582.68 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4703806
• Molecular Formula: C32H30N4O5S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.19
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC
• InChI: InChI=1S/C32H30N4O5S/c1-7-41-21-11-10-20(15-22(21)40-6)27-24(28(37)26-19(5)35-12-8-9-17(3)30(35)33-26)29(38)31(39)36(27)32-34-25-18(4)13-16(2)14-23(25)42-32/h8-15,27,37H,7H2,1-6H3
• InChIKey: JBNKYYKOXCLJOK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	6.21
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 4703806) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC.

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

The InChIKey is JBNKYYKOXCLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5S/c1-7-41-21-11-10-20(15-22(21)40-6)27-24(28(37)26-19(5)35-12-8-9-17(3)30(35)33-26)29(38)31(39)36(27)32-34-25-18(4)13-16(2)14-23(25)42-32/h8-15,27,37H,7H2,1-6H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 582.68 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4703806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).