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

C18H14BrN3O5S3 — CID 16634128

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

2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16634128) has the molecular formula C18H14BrN3O5S3 and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16634128
• Molecular Formula: C18H14BrN3O5S3
• Molecular Weight: 528.43 g/mol
• Exact Mass: 526.93
• IUPAC Name: 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)cc1
• InChI: InChI=1S/C18H14BrN3O5S3/c19-11-1-6-14(10(7-11)8-15-17(24)22-18(28)29-15)27-9-16(23)21-12-2-4-13(5-3-12)30(20,25)26/h1-8H,9H2,(H,21,23)(H2,20,25,26)(H,22,24,28)/b15-8-
• InChIKey: YDVFAHSVGMOIOY-NVNXTCNLSA-N
• XLogP: 2.60
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 16634128) is 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)cc1.

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

The InChIKey is YDVFAHSVGMOIOY-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H14BrN3O5S3/c19-11-1-6-14(10(7-11)8-15-17(24)22-18(28)29-15)27-9-16(23)21-12-2-4-13(5-3-12)30(20,25)26/h1-8H,9H2,(H,21,23)(H2,20,25,26)(H,22,24,28)/b15-8-.

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

2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 528.43 g/mol, XLogP of 2.60, 6 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)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16634128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).