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

C26H25N3O4S — CID 50856834

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

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50856834) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-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)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 50856834
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(-n2c(C)ccc2/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1
• InChI: InChI=1S/C26H25N3O4S/c1-16-6-5-7-17(2)24(16)27-23(30)15-28-25(31)22(34-26(28)32)14-20-9-8-18(3)29(20)19-10-12-21(33-4)13-11-19/h5-14H,15H2,1-4H3,(H,27,30)/b22-14-
• InChIKey: JZLWGWLUNKMESM-HMAPJEAMSA-N
• XLogP: 5.09
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-methylpyrrol-2-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)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 50856834) is N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-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)-5-methylpyrrol-2-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)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(-n2c(C)ccc2/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1.

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

The InChIKey is JZLWGWLUNKMESM-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16-6-5-7-17(2)24(16)27-23(30)15-28-25(31)22(34-26(28)32)14-20-9-8-18(3)29(20)19-10-12-21(33-4)13-11-19/h5-14H,15H2,1-4H3,(H,27,30)/b22-14-.

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

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 5.09, 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)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50856834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).