(5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27N3OS2 — CID 6522445

About (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6522445) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6522445
• Molecular Formula: C26H27N3OS2
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.16
• IUPAC Name: (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c1
• InChI: InChI=1S/C26H27N3OS2/c1-16(2)14-28-25(30)22(32-26(28)31)13-20-15-29(21-9-7-6-8-10-21)27-24(20)23-18(4)11-17(3)12-19(23)5/h6-13,15-16H,14H2,1-5H3/b22-13+
• InChIKey: CANLKSNAGNMGCZ-LPYMAVHISA-N
• XLogP: 6.32
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6522445) is (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c1.

What is the InChIKey of (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CANLKSNAGNMGCZ-LPYMAVHISA-N. The full InChI is InChI=1S/C26H27N3OS2/c1-16(2)14-28-25(30)22(32-26(28)31)13-20-15-29(21-9-7-6-8-10-21)27-24(20)23-18(4)11-17(3)12-19(23)5/h6-13,15-16H,14H2,1-5H3/b22-13+.

What are the key properties of (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.66 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methylpropyl)-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6522445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).