5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25N3OS3 — CID 3710430

About 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3710430) has the molecular formula C26H25N3OS3 and a molecular weight of 491.71 g/mol. Its IUPAC name is 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3710430
• Molecular Formula: C26H25N3OS3
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.12
• IUPAC Name: 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(SCCCC)cc2)SC1=S
• InChI: InChI=1S/C26H25N3OS3/c1-3-5-16-32-22-13-11-19(12-14-22)24-20(18-29(27-24)21-9-7-6-8-10-21)17-23-25(30)28(15-4-2)26(31)33-23/h4,6-14,17-18H,2-3,5,15-16H2,1H3
• InChIKey: UWJUWGODEBRUKY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 38.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3710430) is 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(SCCCC)cc2)SC1=S.

What is the InChIKey of 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UWJUWGODEBRUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS3/c1-3-5-16-32-22-13-11-19(12-14-22)24-20(18-29(27-24)21-9-7-6-8-10-21)17-23-25(30)28(15-4-2)26(31)33-23/h4,6-14,17-18H,2-3,5,15-16H2,1H3.

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

5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.71 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3710430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).