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

C26H20BrN3O7S — CID 126246483

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

2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126246483) has the molecular formula C26H20BrN3O7S and a molecular weight of 598.43 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126246483
• Molecular Formula: C26H20BrN3O7S
• Molecular Weight: 598.43 g/mol
• Exact Mass: 597.02
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C26H20BrN3O7S/c1-36-20-9-5-18(6-10-20)28-24(31)14-29-25(32)23(38-26(29)33)13-17-4-11-22(21(27)12-17)37-15-16-2-7-19(8-3-16)30(34)35/h2-13H,14-15H2,1H3,(H,28,31)/b23-13+
• InChIKey: GIEHKTHUAAWUMK-YDZHTSKRSA-N
• XLogP: 5.62
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	5.62
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 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126246483) is 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)C2=O)cc1.

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

The InChIKey is GIEHKTHUAAWUMK-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H20BrN3O7S/c1-36-20-9-5-18(6-10-20)28-24(31)14-29-25(32)23(38-26(29)33)13-17-4-11-22(21(27)12-17)37-15-16-2-7-19(8-3-16)30(34)35/h2-13H,14-15H2,1H3,(H,28,31)/b23-13+.

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

2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 598.43 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126246483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).