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

C27H28FN3OS2 — CID 3710298

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

5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3710298) has the molecular formula C27H28FN3OS2 and a molecular weight of 493.67 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3710298
• Molecular Formula: C27H28FN3OS2
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.17
• IUPAC Name: 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C27H28FN3OS2/c1-2-3-4-5-6-10-17-30-26(32)24(34-27(30)33)18-21-19-31(23-11-8-7-9-12-23)29-25(21)20-13-15-22(28)16-14-20/h7-9,11-16,18-19H,2-6,10,17H2,1H3
• InChIKey: HPHNOHVTSKDIIT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3710298) is 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S.

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

The InChIKey is HPHNOHVTSKDIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3OS2/c1-2-3-4-5-6-10-17-30-26(32)24(34-27(30)33)18-21-19-31(23-11-8-7-9-12-23)29-25(21)20-13-15-22(28)16-14-20/h7-9,11-16,18-19H,2-6,10,17H2,1H3.

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

5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.67 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3710298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).