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

C28H24N4O6S — CID 5269479

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

prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5269479) has the molecular formula C28H24N4O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5269479
• Molecular Formula: C28H24N4O6S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.14
• IUPAC Name: prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-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)C2c2ccc(OC)cc2)nc1C
• InChI: InChI=1S/C28H24N4O6S/c1-5-14-38-27(36)25-16(3)30-28(39-25)32-22(17-9-11-18(37-4)12-10-17)20(24(34)26(32)35)23(33)21-15(2)29-19-8-6-7-13-31(19)21/h5-13,22,33H,1,14H2,2-4H3
• InChIKey: JMLRHQGOKHAGSN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.39
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-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5269479) is prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-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)C2c2ccc(OC)cc2)nc1C.

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

The InChIKey is JMLRHQGOKHAGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S/c1-5-14-38-27(36)25-16(3)30-28(39-25)32-22(17-9-11-18(37-4)12-10-17)20(24(34)26(32)35)23(33)21-15(2)29-19-8-6-7-13-31(19)21/h5-13,22,33H,1,14H2,2-4H3.

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

prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5269479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).