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

C18H13Cl2N3O4S3 — CID 16629306

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

2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16629306) has the molecular formula C18H13Cl2N3O4S3 and a molecular weight of 502.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16629306
• Molecular Formula: C18H13Cl2N3O4S3
• Molecular Weight: 502.43 g/mol
• Exact Mass: 500.94
• IUPAC Name: 2-[(5Z)-5-[(2,3-dichlorophenyl)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/c3cccc(Cl)c3Cl)SC2=S)cc1
• InChI: InChI=1S/C18H13Cl2N3O4S3/c19-13-3-1-2-10(16(13)20)8-14-17(25)23(18(28)29-14)9-15(24)22-11-4-6-12(7-5-11)30(21,26)27/h1-8H,9H2,(H,22,24)(H2,21,26,27)/b14-8-
• InChIKey: AIMISWOUTIBMBX-ZSOIEALJSA-N
• XLogP: 3.48
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16629306) is 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(2,3-dichlorophenyl)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/c3cccc(Cl)c3Cl)SC2=S)cc1.

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

The InChIKey is AIMISWOUTIBMBX-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4S3/c19-13-3-1-2-10(16(13)20)8-14-17(25)23(18(28)29-14)9-15(24)22-11-4-6-12(7-5-11)30(21,26)27/h1-8H,9H2,(H,22,24)(H2,21,26,27)/b14-8-.

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

2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 502.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16629306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).