2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C29H22N4O3S — CID 5455462

About 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 5455462) has the molecular formula C29H22N4O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 5455462
• Molecular Formula: C29H22N4O3S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C29H22N4O3S/c1-19-10-12-23(13-11-19)31-27(34)18-33-28(35)26(37-29(33)36)14-22-17-32(25-9-5-4-8-24(22)25)16-21-7-3-2-6-20(21)15-30/h2-14,17H,16,18H2,1H3,(H,31,34)/b26-14+
• InChIKey: PECNDPPYAQXBIR-VULFUBBASA-N
• XLogP: 5.54
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.54
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 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 5455462) is 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is PECNDPPYAQXBIR-VULFUBBASA-N. The full InChI is InChI=1S/C29H22N4O3S/c1-19-10-12-23(13-11-19)31-27(34)18-33-28(35)26(37-29(33)36)14-22-17-32(25-9-5-4-8-24(22)25)16-21-7-3-2-6-20(21)15-30/h2-14,17H,16,18H2,1H3,(H,31,34)/b26-14+.

What are the key properties of 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 506.59 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5455462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).