4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C25H24N4O5S3 — CID 6238797

About 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6238797) has the molecular formula C25H24N4O5S3 and a molecular weight of 556.69 g/mol. Its IUPAC name is 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6238797
• Molecular Formula: C25H24N4O5S3
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.09
• IUPAC Name: 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c1
• InChI: InChI=1S/C25H24N4O5S3/c1-27(2)37(33,34)20-11-6-8-17(14-20)23-18(16-29(26-23)19-9-4-3-5-10-19)15-21-24(32)28(25(35)36-21)13-7-12-22(30)31/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,30,31)/b21-15-
• InChIKey: LPTIDSADSSXPLA-QNGOZBTKSA-N
• XLogP: 3.86
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6238797) is 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)c1.

What is the InChIKey of 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is LPTIDSADSSXPLA-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H24N4O5S3/c1-27(2)37(33,34)20-11-6-8-17(14-20)23-18(16-29(26-23)19-9-4-3-5-10-19)15-21-24(32)28(25(35)36-21)13-7-12-22(30)31/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,30,31)/b21-15-.

What are the key properties of 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 556.69 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6238797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).