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

C31H26Cl2N4O4S — CID 126204911

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

2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 126204911) has the molecular formula C31H26Cl2N4O4S and a molecular weight of 621.55 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-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126204911
• Molecular Formula: C31H26Cl2N4O4S
• Molecular Weight: 621.55 g/mol
• Exact Mass: 620.11
• IUPAC Name: 2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O)Nc1ccccc1N1CCOCC1
• InChI: InChI=1S/C31H26Cl2N4O4S/c32-22-10-9-20(24(33)16-22)17-36-18-21(23-5-1-3-7-26(23)36)15-28-30(39)37(31(40)42-28)19-29(38)34-25-6-2-4-8-27(25)35-11-13-41-14-12-35/h1-10,15-16,18H,11-14,17,19H2,(H,34,38)/b28-15+
• InChIKey: JRYUNBQFXNHXHB-RWPZCVJISA-N
• XLogP: 6.51
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)acetamide (CID 126204911) is 2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)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-(2-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O)Nc1ccccc1N1CCOCC1.

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-(2-morpholin-4-ylphenyl)acetamide?

The InChIKey is JRYUNBQFXNHXHB-RWPZCVJISA-N. The full InChI is InChI=1S/C31H26Cl2N4O4S/c32-22-10-9-20(24(33)16-22)17-36-18-21(23-5-1-3-7-26(23)36)15-28-30(39)37(31(40)42-28)19-29(38)34-25-6-2-4-8-27(25)35-11-13-41-14-12-35/h1-10,15-16,18H,11-14,17,19H2,(H,34,38)/b28-15+.

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-(2-morpholin-4-ylphenyl)acetamide?

2-[(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 621.55 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126204911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).