(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19N3OS2 — CID 6370906

About (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6370906) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6370906
• Molecular Formula: C22H19N3OS2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.10
• IUPAC Name: (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S
• InChI: InChI=1S/C22H19N3OS2/c1-3-24-21(26)19(28-22(24)27)13-17-14-25(18-7-5-4-6-8-18)23-20(17)16-11-9-15(2)10-12-16/h4-14H,3H2,1-2H3/b19-13+
• InChIKey: YKZQDGMIOIFSMS-CPNJWEJPSA-N
• XLogP: 5.07
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	5.07
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 (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6370906) is (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S.

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

The InChIKey is YKZQDGMIOIFSMS-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H19N3OS2/c1-3-24-21(26)19(28-22(24)27)13-17-14-25(18-7-5-4-6-8-18)23-20(17)16-11-9-15(2)10-12-16/h4-14H,3H2,1-2H3/b19-13+.

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

(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 405.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6370906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).