2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C24H20BrN3O3S — CID 126280001

About 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126280001) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126280001
• Molecular Formula: C24H20BrN3O3S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.04
• IUPAC Name: 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1Br
• InChI: InChI=1S/C24H20BrN3O3S/c1-27(2)20-11-10-15(12-18(20)25)13-21-23(30)28(24(31)32-21)14-22(29)26-19-9-5-7-16-6-3-4-8-17(16)19/h3-13H,14H2,1-2H3,(H,26,29)/b21-13-
• InChIKey: LWIQBKQGMHGRCX-BKUYFWCQSA-N
• XLogP: 5.34
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126280001) is 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1Br.

What is the InChIKey of 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is LWIQBKQGMHGRCX-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-27(2)20-11-10-15(12-18(20)25)13-21-23(30)28(24(31)32-21)14-22(29)26-19-9-5-7-16-6-3-4-8-17(16)19/h3-13H,14H2,1-2H3,(H,26,29)/b21-13-.

What are the key properties of 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 510.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126280001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).