3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C24H19FN3O4S2- — CID 2060122

About 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2060122) has the molecular formula C24H19FN3O4S2- and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 2060122
• Molecular Formula: C24H19FN3O4S2-
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.08
• IUPAC Name: 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1F
• InChI: InChI=1S/C24H20FN3O4S2/c1-2-32-19-9-8-15(12-18(19)25)22-16(14-28(26-22)17-6-4-3-5-7-17)13-20-23(31)27(24(33)34-20)11-10-21(29)30/h3-9,12-14H,2,10-11H2,1H3,(H,29,30)/p-1/b20-13-
• InChIKey: ZFCSINVKAJGYJK-MOSHPQCFSA-M
• XLogP: 3.42
• TPSA: 87.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.42
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 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 2060122) is 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1F.

What is the InChIKey of 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is ZFCSINVKAJGYJK-MOSHPQCFSA-M. The full InChI is InChI=1S/C24H20FN3O4S2/c1-2-32-19-9-8-15(12-18(19)25)22-16(14-28(26-22)17-6-4-3-5-7-17)13-20-23(31)27(24(33)34-20)11-10-21(29)30/h3-9,12-14H,2,10-11H2,1H3,(H,29,30)/p-1/b20-13-.

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

3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 496.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2060122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).