2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C23H18ClN3O3S — CID 2171142

About 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2171142) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 2171142
• Molecular Formula: C23H18ClN3O3S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.08
• IUPAC Name: 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C23H18ClN3O3S/c1-15-4-8-17(9-5-15)25-21(28)14-27-22(29)20(31-23(27)30)13-19-3-2-12-26(19)18-10-6-16(24)7-11-18/h2-13H,14H2,1H3,(H,25,28)/b20-13-
• InChIKey: ALHLCLJZASGCEK-MOSHPQCFSA-N
• XLogP: 5.11
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	5.11
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-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 2171142) is 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is ALHLCLJZASGCEK-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-15-4-8-17(9-5-15)25-21(28)14-27-22(29)20(31-23(27)30)13-19-3-2-12-26(19)18-10-6-16(24)7-11-18/h2-13H,14H2,1H3,(H,25,28)/b20-13-.

What are the key properties of 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 451.94 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2171142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).