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

C24H23N3O2S2 — CID 6380212

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

(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6380212) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6380212
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S
• InChI: InChI=1S/C24H23N3O2S2/c1-3-14-26-23(28)21(31-24(26)30)15-18-16-27(19-8-6-5-7-9-19)25-22(18)17-10-12-20(13-11-17)29-4-2/h5-13,15-16H,3-4,14H2,1-2H3/b21-15+
• InChIKey: OELSEMJJWCBMTR-RCCKNPSSSA-N
• XLogP: 5.55
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6380212) is (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S.

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

The InChIKey is OELSEMJJWCBMTR-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-3-14-26-23(28)21(31-24(26)30)15-18-16-27(19-8-6-5-7-9-19)25-22(18)17-10-12-20(13-11-17)29-4-2/h5-13,15-16H,3-4,14H2,1-2H3/b21-15+.

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

(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 449.60 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6380212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).