(5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25N3OS2 — CID 6509571

About (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6509571) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6509571
• Molecular Formula: C25H25N3OS2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.14
• IUPAC Name: (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)c1
• InChI: InChI=1S/C25H25N3OS2/c1-16(2)14-27-24(29)22(31-25(27)30)13-19-15-28(20-8-6-5-7-9-20)26-23(19)21-12-17(3)10-11-18(21)4/h5-13,15-16H,14H2,1-4H3/b22-13+
• InChIKey: OUXWWJPJUCJNGG-LPYMAVHISA-N
• XLogP: 6.01
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	6.01
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)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6509571) is (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)c1.

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

The InChIKey is OUXWWJPJUCJNGG-LPYMAVHISA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-16(2)14-27-24(29)22(31-25(27)30)13-19-15-28(20-8-6-5-7-9-20)26-23(19)21-12-17(3)10-11-18(21)4/h5-13,15-16H,14H2,1-4H3/b22-13+.

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

(5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 447.63 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6509571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).