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

C24H19BrN4O5S2 — CID 16633147

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

2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16633147) has the molecular formula C24H19BrN4O5S2 and a molecular weight of 587.48 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-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-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16633147
• Molecular Formula: C24H19BrN4O5S2
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.00
• IUPAC Name: 2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-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)N1c1ccccc1
• InChI: InChI=1S/C24H19BrN4O5S2/c25-16-6-11-20(34-14-22(30)28-17-7-9-19(10-8-17)36(27,32)33)15(12-16)13-21-23(31)29(24(26)35-21)18-4-2-1-3-5-18/h1-13,26H,14H2,(H,28,30)(H2,27,32,33)/b21-13-,26-24-
• InChIKey: SCLMQFYPXZNUMA-SVKHOINDSA-N
• XLogP: 4.17
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	4.17
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-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-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 16633147) is 2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-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-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-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)N1c1ccccc1.

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

The InChIKey is SCLMQFYPXZNUMA-SVKHOINDSA-N. The full InChI is InChI=1S/C24H19BrN4O5S2/c25-16-6-11-20(34-14-22(30)28-17-7-9-19(10-8-17)36(27,32)33)15(12-16)13-21-23(31)29(24(26)35-21)18-4-2-1-3-5-18/h1-13,26H,14H2,(H,28,30)(H2,27,32,33)/b21-13-,26-24-.

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

2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 587.48 g/mol, XLogP of 4.17, 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-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16633147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).