5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H22FN3O2S3 — CID 5198879

About 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5198879) has the molecular formula C28H22FN3O2S3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5198879
• Molecular Formula: C28H22FN3O2S3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.09
• IUPAC Name: 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)cc1
• InChI: InChI=1S/C28H22FN3O2S3/c1-18-6-8-20(9-7-18)17-36-27-30-22-4-2-3-5-23(22)32(27)25(33)14-15-31-26(34)24(37-28(31)35)16-19-10-12-21(29)13-11-19/h2-13,16H,14-15,17H2,1H3
• InChIKey: SOHCRBHNVYWTDF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 55.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.71
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 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5198879) is 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CSc2nc3ccccc3n2C(=O)CCN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)cc1.

What is the InChIKey of 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SOHCRBHNVYWTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S3/c1-18-6-8-20(9-7-18)17-36-27-30-22-4-2-3-5-23(22)32(27)25(33)14-15-31-26(34)24(37-28(31)35)16-19-10-12-21(29)13-11-19/h2-13,16H,14-15,17H2,1H3.

What are the key properties of 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.70 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)methylidene]-3-[3-[2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5198879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).