3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide

C21H21N3O7S3 — CID 16629844

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

3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 16629844) has the molecular formula C21H21N3O7S3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
• PubChem CID: 16629844
• Molecular Formula: C21H21N3O7S3
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.05
• IUPAC Name: 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1O
• InChI: InChI=1S/C21H21N3O7S3/c1-30-15-9-12(10-16(31-2)19(15)26)11-17-20(27)24(21(32)33-17)8-7-18(25)23-13-3-5-14(6-4-13)34(22,28)29/h3-6,9-11,26H,7-8H2,1-2H3,(H,23,25)(H2,22,28,29)/b17-11-
• InChIKey: GGZQNPMAAOCIQV-BOPFTXTBSA-N
• XLogP: 2.29
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide?

The IUPAC name of 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide (CID 16629844) is 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide.

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

The canonical SMILES for 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide is COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1O.

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

The InChIKey is GGZQNPMAAOCIQV-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21N3O7S3/c1-30-15-9-12(10-16(31-2)19(15)26)11-17-20(27)24(21(32)33-17)8-7-18(25)23-13-3-5-14(6-4-13)34(22,28)29/h3-6,9-11,26H,7-8H2,1-2H3,(H,23,25)(H2,22,28,29)/b17-11-.

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

3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 523.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 16629844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).