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

C25H25N3O2S3 — CID 3605905

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

3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3605905) has the molecular formula C25H25N3O2S3 and a molecular weight of 495.70 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3605905
• Molecular Formula: C25H25N3O2S3
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.11
• IUPAC Name: 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCOC)C2=O)cc1
• InChI: InChI=1S/C25H25N3O2S3/c1-3-15-32-21-11-9-18(10-12-21)23-19(17-28(26-23)20-7-5-4-6-8-20)16-22-24(29)27(13-14-30-2)25(31)33-22/h4-12,16-17H,3,13-15H2,1-2H3
• InChIKey: ILHIVWQJXWVTRH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 47.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	5.89
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3605905) is 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCOC)C2=O)cc1.

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

The InChIKey is ILHIVWQJXWVTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S3/c1-3-15-32-21-11-9-18(10-12-21)23-19(17-28(26-23)20-7-5-4-6-8-20)16-22-24(29)27(13-14-30-2)25(31)33-22/h4-12,16-17H,3,13-15H2,1-2H3.

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

3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.70 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3605905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).