N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H27N3O4S — CID 126214405

About N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126214405) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126214405
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)c2C)cc1
• InChI: InChI=1S/C27H27N3O4S/c1-16-7-6-8-17(2)25(16)28-24(31)15-29-26(32)23(35-27(29)33)14-20-13-18(3)30(19(20)4)21-9-11-22(34-5)12-10-21/h6-14H,15H2,1-5H3,(H,28,31)/b23-14-
• InChIKey: ABGYNRKYDLFYQY-UCQKPKSFSA-N
• XLogP: 5.39
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126214405) is N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)c2C)cc1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ABGYNRKYDLFYQY-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-16-7-6-8-17(2)25(16)28-24(31)15-29-26(32)23(35-27(29)33)14-20-13-18(3)30(19(20)4)21-9-11-22(34-5)12-10-21/h6-14H,15H2,1-5H3,(H,28,31)/b23-14-.

What are the key properties of N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126214405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).