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

C22H23N3O6S3 — CID 16630397

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

4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 16630397) has the molecular formula C22H23N3O6S3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
• PubChem CID: 16630397
• Molecular Formula: C22H23N3O6S3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.07
• IUPAC Name: 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1O
• InChI: InChI=1S/C22H23N3O6S3/c1-2-31-18-12-14(5-10-17(18)26)13-19-21(28)25(22(32)33-19)11-3-4-20(27)24-15-6-8-16(9-7-15)34(23,29)30/h5-10,12-13,26H,2-4,11H2,1H3,(H,24,27)(H2,23,29,30)/b19-13-
• InChIKey: NFJVEXHIZKXFBL-UYRXBGFRSA-N
• XLogP: 3.06
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide (CID 16630397) is 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide is CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1O.

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

The InChIKey is NFJVEXHIZKXFBL-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H23N3O6S3/c1-2-31-18-12-14(5-10-17(18)26)13-19-21(28)25(22(32)33-19)11-3-4-20(27)24-15-6-8-16(9-7-15)34(23,29)30/h5-10,12-13,26H,2-4,11H2,1H3,(H,24,27)(H2,23,29,30)/b19-13-.

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

4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 521.64 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 16630397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).