(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C26H21N5O6S — CID 6194450

About (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6194450) has the molecular formula C26H21N5O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6194450
• Molecular Formula: C26H21N5O6S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.12
• IUPAC Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3nc4c(C)cccn4c3C)C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/C26H21N5O6S/c1-12-7-6-10-29-14(3)19(28-24(12)29)21(33)18-20(16-8-5-9-17(11-16)31(36)37)30(25(35)22(18)34)26-27-13(2)23(38-26)15(4)32/h5-11,20,33H,1-4H3/b21-18+
• InChIKey: FEHFRMJKIMEIDX-DYTRJAOYSA-N
• XLogP: 4.45
• TPSA: 148.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.45
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 6194450) is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3nc4c(C)cccn4c3C)C2c2cccc([N+](=O)[O-])c2)nc1C.

What is the InChIKey of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is FEHFRMJKIMEIDX-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H21N5O6S/c1-12-7-6-10-29-14(3)19(28-24(12)29)21(33)18-20(16-8-5-9-17(11-16)31(36)37)30(25(35)22(18)34)26-27-13(2)23(38-26)15(4)32/h5-11,20,33H,1-4H3/b21-18+.

What are the key properties of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 531.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6194450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).