6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C29H32N4O5S3 — CID 6193237

About 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6193237) has the molecular formula C29H32N4O5S3 and a molecular weight of 612.80 g/mol. Its IUPAC name is 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6193237
• Molecular Formula: C29H32N4O5S3
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.15
• IUPAC Name: 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c1
• InChI: InChI=1S/C29H32N4O5S3/c1-3-31(4-2)41(37,38)24-15-11-12-21(18-24)27-22(20-33(30-27)23-13-7-5-8-14-23)19-25-28(36)32(29(39)40-25)17-10-6-9-16-26(34)35/h5,7-8,11-15,18-20H,3-4,6,9-10,16-17H2,1-2H3,(H,34,35)/b25-19-
• InChIKey: QFOAHMNNLKWWTM-PLRJNAJWSA-N
• XLogP: 5.42
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	5.42
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': '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-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6193237) is 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c1.

What is the InChIKey of 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is QFOAHMNNLKWWTM-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H32N4O5S3/c1-3-31(4-2)41(37,38)24-15-11-12-21(18-24)27-22(20-33(30-27)23-13-7-5-8-14-23)19-25-28(36)32(29(39)40-25)17-10-6-9-16-26(34)35/h5,7-8,11-15,18-20H,3-4,6,9-10,16-17H2,1-2H3,(H,34,35)/b25-19-.

What are the key properties of 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 612.80 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6193237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).