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

C26H25N3O3S4 — CID 6238494

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6238494) has the molecular formula C26H25N3O3S4 and a molecular weight of 555.77 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6238494
• Molecular Formula: C26H25N3O3S4
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.08
• IUPAC Name: (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
• InChI: InChI=1S/C26H25N3O3S4/c1-2-13-34-22-10-8-18(9-11-22)24-19(16-28(27-24)20-6-4-3-5-7-20)15-23-25(30)29(26(33)35-23)21-12-14-36(31,32)17-21/h3-11,15-16,21H,2,12-14,17H2,1H3/b23-15-
• InChIKey: KZEUBZFJFILYJO-HAHDFKILSA-N
• XLogP: 5.43
• TPSA: 72.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6238494) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1.

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

The InChIKey is KZEUBZFJFILYJO-HAHDFKILSA-N. The full InChI is InChI=1S/C26H25N3O3S4/c1-2-13-34-22-10-8-18(9-11-22)24-19(16-28(27-24)20-6-4-3-5-7-20)15-23-25(30)29(26(33)35-23)21-12-14-36(31,32)17-21/h3-11,15-16,21H,2,12-14,17H2,1H3/b23-15-.

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 555.77 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6238494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).