2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C28H24BrN3O6S — CID 126375663

About 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126375663) has the molecular formula C28H24BrN3O6S and a molecular weight of 610.49 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126375663
• Molecular Formula: C28H24BrN3O6S
• Molecular Weight: 610.49 g/mol
• Exact Mass: 609.06
• IUPAC Name: 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1
• InChI: InChI=1S/C28H24BrN3O6S/c1-16-10-17(2)26(18(3)11-16)30-25(33)14-31-27(34)24(39-28(31)35)13-20-12-21(29)6-9-23(20)38-15-19-4-7-22(8-5-19)32(36)37/h4-13H,14-15H2,1-3H3,(H,30,33)/b24-13-
• InChIKey: AKABGPIEVQCZHQ-CFRMEGHHSA-N
• XLogP: 6.54
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	6.54
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-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126375663) is 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1.

What is the InChIKey of 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is AKABGPIEVQCZHQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H24BrN3O6S/c1-16-10-17(2)26(18(3)11-16)30-25(33)14-31-27(34)24(39-28(31)35)13-20-12-21(29)6-9-23(20)38-15-19-4-7-22(8-5-19)32(36)37/h4-13H,14-15H2,1-3H3,(H,30,33)/b24-13-.

What are the key properties of 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 610.49 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126375663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).