2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

C26H26N4O3S — CID 3880920

About 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3880920) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 3880920
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1ccnc(-n2c(C)cc(C=C3SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)c2C)c1
• InChI: InChI=1S/C26H26N4O3S/c1-15-9-10-27-22(11-15)30-18(4)12-20(19(30)5)13-21-25(32)29(26(33)34-21)14-23(31)28-24-16(2)7-6-8-17(24)3/h6-13H,14H2,1-5H3,(H,28,31)
• InChIKey: IUPNDVJBTVHTLX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.09
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-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 3880920) is 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1ccnc(-n2c(C)cc(C=C3SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)c2C)c1.

What is the InChIKey of 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is IUPNDVJBTVHTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-15-9-10-27-22(11-15)30-18(4)12-20(19(30)5)13-21-25(32)29(26(33)34-21)14-23(31)28-24-16(2)7-6-8-17(24)3/h6-13H,14H2,1-5H3,(H,28,31).

What are the key properties of 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 474.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3880920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).