ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H29N3O6S — CID 6298284

About ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6298284) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6298284
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
• InChI: InChI=1S/C28H29N3O6S/c1-4-6-7-16-37-20-10-8-18(9-11-20)22-21(23(32)19-12-14-29-15-13-19)24(33)26(34)31(22)28-30-17(3)25(38-28)27(35)36-5-2/h8-15,22,32H,4-7,16H2,1-3H3/b23-21+
• InChIKey: JNLPLRBVCUQPIR-XTQSDGFTSA-N
• XLogP: 5.22
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.22
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': 'Aliphatic_long_chain', '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-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6298284) is ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.

What is the InChIKey of ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is JNLPLRBVCUQPIR-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-4-6-7-16-37-20-10-8-18(9-11-20)22-21(23(32)19-12-14-29-15-13-19)24(33)26(34)31(22)28-30-17(3)25(38-28)27(35)36-5-2/h8-15,22,32H,4-7,16H2,1-3H3/b23-21+.

What are the key properties of ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6298284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).