prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H26N4O6S — CID 6318882

About prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 6318882) has the molecular formula C29H26N4O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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: prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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: 6318882
• Molecular Formula: C29H26N4O6S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.16
• IUPAC Name: prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3c(C)nc4ccccn34)C2c2cccc(OCC)c2)nc1C
• InChI: InChI=1S/C29H26N4O6S/c1-5-14-39-28(37)26-17(4)31-29(40-26)33-23(18-10-9-11-19(15-18)38-6-2)21(25(35)27(33)36)24(34)22-16(3)30-20-12-7-8-13-32(20)22/h5,7-13,15,23,34H,1,6,14H2,2-4H3/b24-21+
• InChIKey: DZEYKFHYXARTSK-DARPEHSRSA-N
• XLogP: 4.78
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	4.78
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6318882) is prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3c(C)nc4ccccn34)C2c2cccc(OCC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 DZEYKFHYXARTSK-DARPEHSRSA-N. The full InChI is InChI=1S/C29H26N4O6S/c1-5-14-39-28(37)26-17(4)31-29(40-26)33-23(18-10-9-11-19(15-18)38-6-2)21(25(35)27(33)36)24(34)22-16(3)30-20-12-7-8-13-32(20)22/h5,7-13,15,23,34H,1,6,14H2,2-4H3/b24-21+.

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

prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 558.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-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 6318882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).