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

C30H25BrN4O6S — CID 6195032

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6195032) has the molecular formula C30H25BrN4O6S and a molecular weight of 649.52 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6195032
• Molecular Formula: C30H25BrN4O6S
• Molecular Weight: 649.52 g/mol
• Exact Mass: 648.07
• IUPAC Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4nc5c(C)cccn5c4C)C3c3cc(Br)c(O)c(OC)c3)sc2c1
• InChI: InChI=1S/C30H25BrN4O6S/c1-5-41-17-8-9-19-21(13-17)42-30(32-19)35-24(16-11-18(31)25(36)20(12-16)40-4)22(27(38)29(35)39)26(37)23-15(3)34-10-6-7-14(2)28(34)33-23/h6-13,24,36-37H,5H2,1-4H3/b26-22+
• InChIKey: DNRPHPUUSSGFRK-XTCLZLMSSA-N
• XLogP: 6.06
• TPSA: 126.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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 (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6195032) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4nc5c(C)cccn5c4C)C3c3cc(Br)c(O)c(OC)c3)sc2c1.

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

The InChIKey is DNRPHPUUSSGFRK-XTCLZLMSSA-N. The full InChI is InChI=1S/C30H25BrN4O6S/c1-5-41-17-8-9-19-21(13-17)42-30(32-19)35-24(16-11-18(31)25(36)20(12-16)40-4)22(27(38)29(35)39)26(37)23-15(3)34-10-6-7-14(2)28(34)33-23/h6-13,24,36-37H,5H2,1-4H3/b26-22+.

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 649.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).