2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide

C25H18BrF3N4O5S2 — CID 16633551

About 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide

2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16633551) has the molecular formula C25H18BrF3N4O5S2 and a molecular weight of 655.47 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16633551
• Molecular Formula: C25H18BrF3N4O5S2
• Molecular Weight: 655.47 g/mol
• Exact Mass: 653.99
• IUPAC Name: 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• SMILES: [H]/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H18BrF3N4O5S2/c26-16-4-9-20(38-13-22(34)32-17-5-7-19(8-6-17)40(31,36)37)14(10-16)11-21-23(35)33(24(30)39-21)18-3-1-2-15(12-18)25(27,28)29/h1-12,30H,13H2,(H,32,34)(H2,31,36,37)/b21-11-,30-24-
• InChIKey: ANYMOUQNQGCBAG-USOSXSQPSA-N
• XLogP: 5.19
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 16633551) is 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is [H]/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is ANYMOUQNQGCBAG-USOSXSQPSA-N. The full InChI is InChI=1S/C25H18BrF3N4O5S2/c26-16-4-9-20(38-13-22(34)32-17-5-7-19(8-6-17)40(31,36)37)14(10-16)11-21-23(35)33(24(30)39-21)18-3-1-2-15(12-18)25(27,28)29/h1-12,30H,13H2,(H,32,34)(H2,31,36,37)/b21-11-,30-24-.

What are the key properties of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 655.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).