4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide

C24H27N3O4S3 — CID 16630398

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

4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 16630398) has the molecular formula C24H27N3O4S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
• PubChem CID: 16630398
• Molecular Formula: C24H27N3O4S3
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.12
• IUPAC Name: 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
• SMILES: CC(C)(C)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
• InChI: InChI=1S/C24H27N3O4S3/c1-24(2,3)17-8-6-16(7-9-17)15-20-22(29)27(23(32)33-20)14-4-5-21(28)26-18-10-12-19(13-11-18)34(25,30)31/h6-13,15H,4-5,14H2,1-3H3,(H,26,28)(H2,25,30,31)/b20-15-
• InChIKey: GPXSOOWUZAGUAF-HKWRFOASSA-N
• XLogP: 4.25
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.25
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 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide (CID 16630398) is 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide is CC(C)(C)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.

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

The InChIKey is GPXSOOWUZAGUAF-HKWRFOASSA-N. The full InChI is InChI=1S/C24H27N3O4S3/c1-24(2,3)17-8-6-16(7-9-17)15-20-22(29)27(23(32)33-20)14-4-5-21(28)26-18-10-12-19(13-11-18)34(25,30)31/h6-13,15H,4-5,14H2,1-3H3,(H,26,28)(H2,25,30,31)/b20-15-.

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

4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 517.70 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 16630398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).