methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H25N3O6S — CID 41000497

About methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 41000497) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 41000497
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1
• InChI: InChI=1S/C26H25N3O6S/c1-4-5-13-35-18-10-8-16(9-11-18)21(30)19-20(17-7-6-12-27-14-17)29(24(32)22(19)31)26-28-15(2)23(36-26)25(33)34-3/h6-12,14,20,30H,4-5,13H2,1-3H3/t20-/m0/s1
• InChIKey: AOKLAPHTNLBCGV-FQEVSTJZSA-N
• XLogP: 4.44
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.44
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 methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 41000497) is methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1.

What is the InChIKey of methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is AOKLAPHTNLBCGV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-4-5-13-35-18-10-8-16(9-11-18)21(30)19-20(17-7-6-12-27-14-17)29(24(32)22(19)31)26-28-15(2)23(36-26)25(33)34-3/h6-12,14,20,30H,4-5,13H2,1-3H3/t20-/m0/s1.

What are the key properties of methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 41000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).