methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C25H24N2O5S — CID 4644737

About methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4644737) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 4644737
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)o1
• InChI: InChI=1S/C25H24N2O5S/c1-14-7-6-8-15(2)22(14)27-16(3)11-18(17(27)4)12-21-23(28)26(25(30)33-21)13-19-9-10-20(32-19)24(29)31-5/h6-12H,13H2,1-5H3
• InChIKey: PBGLCNXYEYKKBB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 81.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4644737) is methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)o1.

What is the InChIKey of methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is PBGLCNXYEYKKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-14-7-6-8-15(2)22(14)27-16(3)11-18(17(27)4)12-21-23(28)26(25(30)33-21)13-19-9-10-20(32-19)24(29)31-5/h6-12H,13H2,1-5H3.

What are the key properties of methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4644737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).