2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide

C32H30N4O4S — CID 126202794

About 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide

2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 126202794) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126202794
• Molecular Formula: C32H30N4O4S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C32H30N4O4S/c1-22-25(24-11-5-7-13-27(24)35(22)20-23-9-3-2-4-10-23)19-29-31(38)36(32(39)41-29)21-30(37)33-26-12-6-8-14-28(26)34-15-17-40-18-16-34/h2-14,19H,15-18,20-21H2,1H3,(H,33,37)/b29-19-
• InChIKey: PNVSOZUGLSPDOC-CEUNXORHSA-N
• XLogP: 5.51
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.51
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-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 126202794) is 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1.

What is the InChIKey of 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

The InChIKey is PNVSOZUGLSPDOC-CEUNXORHSA-N. The full InChI is InChI=1S/C32H30N4O4S/c1-22-25(24-11-5-7-13-27(24)35(22)20-23-9-3-2-4-10-23)19-29-31(38)36(32(39)41-29)21-30(37)33-26-12-6-8-14-28(26)34-15-17-40-18-16-34/h2-14,19H,15-18,20-21H2,1H3,(H,33,37)/b29-19-.

What are the key properties of 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 566.68 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126202794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).