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

C30H28N4O6S — CID 5269470

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

prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5269470) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5269470
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-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(OCCC)cc2)nc1C
• InChI: InChI=1S/C30H28N4O6S/c1-5-15-39-20-12-10-19(11-13-20)24-22(25(35)23-17(3)31-21-9-7-8-14-33(21)23)26(36)28(37)34(24)30-32-18(4)27(41-30)29(38)40-16-6-2/h6-14,24,35H,2,5,15-16H2,1,3-4H3
• InChIKey: UPQUKYCRZYMKIB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.17
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-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5269470) is prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-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(OCCC)cc2)nc1C.

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

The InChIKey is UPQUKYCRZYMKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-5-15-39-20-12-10-19(11-13-20)24-22(25(35)23-17(3)31-21-9-7-8-14-33(21)23)26(36)28(37)34(24)30-32-18(4)27(41-30)29(38)40-16-6-2/h6-14,24,35H,2,5,15-16H2,1,3-4H3.

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

prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5269470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).