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

C27H20FN3OS2 — CID 3459824

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

5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3459824) has the molecular formula C27H20FN3OS2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3459824
• Molecular Formula: C27H20FN3OS2
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.10
• IUPAC Name: 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(c1ccccc1)N1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C27H20FN3OS2/c1-18(19-8-4-2-5-9-19)31-26(32)24(34-27(31)33)16-21-17-30(23-10-6-3-7-11-23)29-25(21)20-12-14-22(28)15-13-20/h2-18H,1H3
• InChIKey: TUQRIEFECMVKHI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	6.64
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': '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-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3459824) is 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(c1ccccc1)N1C(=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-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is TUQRIEFECMVKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3OS2/c1-18(19-8-4-2-5-9-19)31-26(32)24(34-27(31)33)16-21-17-30(23-10-6-3-7-11-23)29-25(21)20-12-14-22(28)15-13-20/h2-18H,1H3.

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

5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.61 g/mol, XLogP of 6.64, 5 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-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3459824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).