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

C22H18ClN3O2S2 — CID 4678445

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

5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4678445) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4678445
• Molecular Formula: C22H18ClN3O2S2
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.05
• IUPAC Name: 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C)C2=O)cc1Cl
• InChI: InChI=1S/C22H18ClN3O2S2/c1-3-28-18-10-9-14(11-17(18)23)20-15(12-19-21(27)25(2)22(29)30-19)13-26(24-20)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
• InChIKey: DAIUBTVHUZDMDV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.42
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 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4678445) is 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C)C2=O)cc1Cl.

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

The InChIKey is DAIUBTVHUZDMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c1-3-28-18-10-9-14(11-17(18)23)20-15(12-19-21(27)25(2)22(29)30-19)13-26(24-20)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3.

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

5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.99 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4678445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).