6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide

C22H21Cl2N3O4S3 — CID 16631013

About 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide

6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide (PubChem CID 16631013) has the molecular formula C22H21Cl2N3O4S3 and a molecular weight of 558.53 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide
• PubChem CID: 16631013
• Molecular Formula: C22H21Cl2N3O4S3
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.01
• IUPAC Name: 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccc(Cl)c3Cl)SC2=S)cc1
• InChI: InChI=1S/C22H21Cl2N3O4S3/c23-17-6-4-5-14(20(17)24)13-18-21(29)27(22(32)33-18)12-3-1-2-7-19(28)26-15-8-10-16(11-9-15)34(25,30)31/h4-6,8-11,13H,1-3,7,12H2,(H,26,28)(H2,25,30,31)/b18-13-
• InChIKey: ZIBUNJDWXLOHSN-AQTBWJFISA-N
• XLogP: 5.04
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	5.04
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide (CID 16631013) is 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide is NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccc(Cl)c3Cl)SC2=S)cc1.

What is the InChIKey of 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide?

The InChIKey is ZIBUNJDWXLOHSN-AQTBWJFISA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S3/c23-17-6-4-5-14(20(17)24)13-18-21(29)27(22(32)33-18)12-3-1-2-7-19(28)26-15-8-10-16(11-9-15)34(25,30)31/h4-6,8-11,13H,1-3,7,12H2,(H,26,28)(H2,25,30,31)/b18-13-.

What are the key properties of 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide?

6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide has a molecular weight of 558.53 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)hexanamide is sourced from PubChem (CID 16631013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).