2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide

C18H13Br2N3O5S3 — CID 16629315

About 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16629315) has the molecular formula C18H13Br2N3O5S3 and a molecular weight of 607.33 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16629315
• Molecular Formula: C18H13Br2N3O5S3
• Molecular Weight: 607.33 g/mol
• Exact Mass: 604.84
• IUPAC Name: 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3cc(Br)cc(Br)c3O)SC2=S)cc1
• InChI: InChI=1S/C18H13Br2N3O5S3/c19-10-5-9(16(25)13(20)7-10)6-14-17(26)23(18(29)30-14)8-15(24)22-11-1-3-12(4-2-11)31(21,27)28/h1-7,25H,8H2,(H,22,24)(H2,21,27,28)/b14-6-
• InChIKey: DMYPYRMDINTGQP-NSIKDUERSA-N
• XLogP: 3.40
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.33
LogP ≤ 5	3.40
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-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16629315) is 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3cc(Br)cc(Br)c3O)SC2=S)cc1.

What is the InChIKey of 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is DMYPYRMDINTGQP-NSIKDUERSA-N. The full InChI is InChI=1S/C18H13Br2N3O5S3/c19-10-5-9(16(25)13(20)7-10)6-14-17(26)23(18(29)30-14)8-15(24)22-11-1-3-12(4-2-11)31(21,27)28/h1-7,25H,8H2,(H,22,24)(H2,21,27,28)/b14-6-.

What are the key properties of 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?

2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 607.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16629315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).