3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C25H18BrN3O6S — CID 4772159

About 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4772159) has the molecular formula C25H18BrN3O6S and a molecular weight of 568.41 g/mol. Its IUPAC name is 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4772159
• Molecular Formula: C25H18BrN3O6S
• Molecular Weight: 568.41 g/mol
• Exact Mass: 567.01
• IUPAC Name: 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H18BrN3O6S/c1-28-23(30)22(36-25(28)27-18-4-2-3-17(13-18)24(31)32)12-16-7-10-21(20(26)11-16)35-14-15-5-8-19(9-6-15)29(33)34/h2-13H,14H2,1H3,(H,31,32)/b22-12?,27-25-
• InChIKey: PIMKALPBWDZFSG-UVXMEFQMSA-N
• XLogP: 5.87
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4772159) is 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is PIMKALPBWDZFSG-UVXMEFQMSA-N. The full InChI is InChI=1S/C25H18BrN3O6S/c1-28-23(30)22(36-25(28)27-18-4-2-3-17(13-18)24(31)32)12-16-7-10-21(20(26)11-16)35-14-15-5-8-19(9-6-15)29(33)34/h2-13H,14H2,1H3,(H,31,32)/b22-12?,27-25-.

What are the key properties of 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 568.41 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4772159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).