5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25N3O2S3 — CID 3605910

About 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3605910) has the molecular formula C25H25N3O2S3 and a molecular weight of 495.70 g/mol. Its IUPAC name is 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3605910
• Molecular Formula: C25H25N3O2S3
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.11
• IUPAC Name: 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCOC)C2=O)cc1
• InChI: InChI=1S/C25H25N3O2S3/c1-3-32-21-12-10-18(11-13-21)23-19(17-28(26-23)20-8-5-4-6-9-20)16-22-24(29)27(25(31)33-22)14-7-15-30-2/h4-6,8-13,16-17H,3,7,14-15H2,1-2H3
• InChIKey: FSWPCFBXVOODBB-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': 'Aliphatic_long_chain', '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-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3605910) is 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCOC)C2=O)cc1.

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

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

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

5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-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 5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3605910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).