3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27N3O2S2 — CID 4700200

About 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4700200) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4700200
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CC(C)C)C2=O)c1
• InChI: InChI=1S/C26H27N3O2S2/c1-4-13-31-22-12-8-9-19(14-22)24-20(17-29(27-24)21-10-6-5-7-11-21)15-23-25(30)28(16-18(2)3)26(32)33-23/h5-12,14-15,17-18H,4,13,16H2,1-3H3
• InChIKey: RJXOAQYNRUJUII-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4700200) is 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CC(C)C)C2=O)c1.

What is the InChIKey of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RJXOAQYNRUJUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-4-13-31-22-12-8-9-19(14-22)24-20(17-29(27-24)21-10-6-5-7-11-21)15-23-25(30)28(16-18(2)3)26(32)33-23/h5-12,14-15,17-18H,4,13,16H2,1-3H3.

What are the key properties of 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.66 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpropyl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4700200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).