2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide

C26H30FN3O4S3 — CID 54017856

About 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide

2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide (PubChem CID 54017856) has the molecular formula C26H30FN3O4S3 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide
• PubChem CID: 54017856
• Molecular Formula: C26H30FN3O4S3
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide
• SMILES: CCCCN(CCCC)c1ccc(C=C2SC(=S)N(CC(=O)NS(=O)(=O)c3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H30FN3O4S3/c1-3-5-15-29(16-6-4-2)21-11-7-19(8-12-21)17-23-25(32)30(26(35)36-23)18-24(31)28-37(33,34)22-13-9-20(27)10-14-22/h7-14,17H,3-6,15-16,18H2,1-2H3,(H,28,31)
• InChIKey: KWVPFQVMCYQXEO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide?

The IUPAC name of 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide (CID 54017856) is 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide.

What is the SMILES notation for 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide?

The canonical SMILES for 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide is CCCCN(CCCC)c1ccc(C=C2SC(=S)N(CC(=O)NS(=O)(=O)c3ccc(F)cc3)C2=O)cc1.

What is the InChIKey of 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide?

The InChIKey is KWVPFQVMCYQXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S3/c1-3-5-15-29(16-6-4-2)21-11-7-19(8-12-21)17-23-25(32)30(26(35)36-23)18-24(31)28-37(33,34)22-13-9-20(27)10-14-22/h7-14,17H,3-6,15-16,18H2,1-2H3,(H,28,31).

What are the key properties of 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide?

2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 563.74 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 54017856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).