ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H21BrN4O5S — CID 5269406

About ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5269406) has the molecular formula C26H21BrN4O5S and a molecular weight of 581.45 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5269406
• Molecular Formula: C26H21BrN4O5S
• Molecular Weight: 581.45 g/mol
• Exact Mass: 580.04
• IUPAC Name: ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Br)cc2)nc1C
• InChI: InChI=1S/C26H21BrN4O5S/c1-4-36-25(35)23-14(3)29-26(37-23)31-20(15-8-10-16(27)11-9-15)18(22(33)24(31)34)21(32)19-13(2)28-17-7-5-6-12-30(17)19/h5-12,20,32H,4H2,1-3H3
• InChIKey: CVORQXHMMBWQSK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	4.97
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 ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5269406) is ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Br)cc2)nc1C.

What is the InChIKey of ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is CVORQXHMMBWQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O5S/c1-4-36-25(35)23-14(3)29-26(37-23)31-20(15-8-10-16(27)11-9-15)18(22(33)24(31)34)21(32)19-13(2)28-17-7-5-6-12-30(17)19/h5-12,20,32H,4H2,1-3H3.

What are the key properties of ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 581.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5269406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).