2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C29H31N3O4S — CID 126250681

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

2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126250681) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126250681
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)c2C)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-5-6-7-21-8-12-24(13-9-21)32-19(2)16-22(20(32)3)17-26-28(34)31(29(35)37-26)18-27(33)30-23-10-14-25(36-4)15-11-23/h8-17H,5-7,18H2,1-4H3,(H,30,33)/b26-17+
• InChIKey: DQCKPTFCRMJBBE-YZSQISJMSA-N
• XLogP: 6.12
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	6.12
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 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126250681) is 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is CCCCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)c2C)cc1.

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

The InChIKey is DQCKPTFCRMJBBE-YZSQISJMSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-5-6-7-21-8-12-24(13-9-21)32-19(2)16-22(20(32)3)17-26-28(34)31(29(35)37-26)18-27(33)30-23-10-14-25(36-4)15-11-23/h8-17H,5-7,18H2,1-4H3,(H,30,33)/b26-17+.

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

2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 517.65 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126250681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).