3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H36N4O3S3 — CID 4700754

About 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4700754) has the molecular formula C31H36N4O3S3 and a molecular weight of 608.86 g/mol. Its IUPAC name is 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4700754
• Molecular Formula: C31H36N4O3S3
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.19
• IUPAC Name: 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)SC1=S
• InChI: InChI=1S/C31H36N4O3S3/c1-3-4-5-9-17-34-30(36)28(40-31(34)39)21-25-22-35(26-12-7-6-8-13-26)32-29(25)24-11-10-14-27(20-24)41(37,38)33-18-15-23(2)16-19-33/h6-8,10-14,20-23H,3-5,9,15-19H2,1-2H3
• InChIKey: RWAQSWJJRFAXJY-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4700754) is 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)SC1=S.

What is the InChIKey of 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RWAQSWJJRFAXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S3/c1-3-4-5-9-17-34-30(36)28(40-31(34)39)21-25-22-35(26-12-7-6-8-13-26)32-29(25)24-11-10-14-27(20-24)41(37,38)33-18-15-23(2)16-19-33/h6-8,10-14,20-23H,3-5,9,15-19H2,1-2H3.

What are the key properties of 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 608.86 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4700754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).