N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C26H18Br2ClN3O7S — CID 126204506

About N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126204506) has the molecular formula C26H18Br2ClN3O7S and a molecular weight of 711.77 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126204506
• Molecular Formula: C26H18Br2ClN3O7S
• Molecular Weight: 711.77 g/mol
• Exact Mass: 708.89
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H18Br2ClN3O7S/c1-38-21-8-15(19(28)11-22(21)39-13-14-2-5-17(6-3-14)32(36)37)9-23-25(34)31(26(35)40-23)12-24(33)30-16-4-7-18(27)20(29)10-16/h2-11H,12-13H2,1H3,(H,30,33)/b23-9+
• InChIKey: BOHNUYDXTCHNKL-NUGSKGIGSA-N
• XLogP: 7.04
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126204506) is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is BOHNUYDXTCHNKL-NUGSKGIGSA-N. The full InChI is InChI=1S/C26H18Br2ClN3O7S/c1-38-21-8-15(19(28)11-22(21)39-13-14-2-5-17(6-3-14)32(36)37)9-23-25(34)31(26(35)40-23)12-24(33)30-16-4-7-18(27)20(29)10-16/h2-11H,12-13H2,1H3,(H,30,33)/b23-9+.

What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 711.77 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126204506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).