2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

C26H16BrN3O6S — CID 126279548

About 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide

2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 126279548) has the molecular formula C26H16BrN3O6S and a molecular weight of 578.40 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 126279548
• Molecular Formula: C26H16BrN3O6S
• Molecular Weight: 578.40 g/mol
• Exact Mass: 576.99
• IUPAC Name: 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C26H16BrN3O6S/c27-20-12-16(30(34)35)8-10-19(20)22-11-9-17(36-22)13-23-25(32)29(26(33)37-23)14-24(31)28-21-7-3-5-15-4-1-2-6-18(15)21/h1-13H,14H2,(H,28,31)/b23-13+
• InChIKey: QJBDZQHDIHIFCT-YDZHTSKRSA-N
• XLogP: 6.45
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.40
LogP ≤ 5	6.45
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide (CID 126279548) is 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O)Nc1cccc2ccccc12.

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

The InChIKey is QJBDZQHDIHIFCT-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H16BrN3O6S/c27-20-12-16(30(34)35)8-10-19(20)22-11-9-17(36-22)13-23-25(32)29(26(33)37-23)14-24(31)28-21-7-3-5-15-4-1-2-6-18(15)21/h1-13H,14H2,(H,28,31)/b23-13+.

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

2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 578.40 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 126279548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).