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

C28H21Cl2N3O3S — CID 126170045

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

2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126170045) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126170045
• Molecular Formula: C28H21Cl2N3O3S
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.07
• IUPAC Name: 2-[(5E)-5-[[1-[(2,4-dichlorophenyl)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(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C28H21Cl2N3O3S/c1-17-6-10-21(11-7-17)31-26(34)16-33-27(35)25(37-28(33)36)12-19-15-32(24-5-3-2-4-22(19)24)14-18-8-9-20(29)13-23(18)30/h2-13,15H,14,16H2,1H3,(H,31,34)/b25-12+
• InChIKey: XNSNYJDOHAGYBD-BRJLIKDPSA-N
• XLogP: 6.98
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126170045) is 2-[(5E)-5-[[1-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1.

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

The InChIKey is XNSNYJDOHAGYBD-BRJLIKDPSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-17-6-10-21(11-7-17)31-26(34)16-33-27(35)25(37-28(33)36)12-19-15-32(24-5-3-2-4-22(19)24)14-18-8-9-20(29)13-23(18)30/h2-13,15H,14,16H2,1H3,(H,31,34)/b25-12+.

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

2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 550.47 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126170045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).