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

C25H24ClN3O2S2 — CID 3536540

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

3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3536540) has the molecular formula C25H24ClN3O2S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3536540
• Molecular Formula: C25H24ClN3O2S2
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.10
• IUPAC Name: 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCC)c(Cl)c2)SC1=S
• InChI: InChI=1S/C25H24ClN3O2S2/c1-3-5-13-28-24(30)22(33-25(28)32)15-18-16-29(19-9-7-6-8-10-19)27-23(18)17-11-12-21(31-4-2)20(26)14-17/h6-12,14-16H,3-5,13H2,1-2H3
• InChIKey: QGNGYWXILFBWQX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	6.59
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 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3536540) is 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCC)c(Cl)c2)SC1=S.

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

The InChIKey is QGNGYWXILFBWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S2/c1-3-5-13-28-24(30)22(33-25(28)32)15-18-16-29(19-9-7-6-8-10-19)27-23(18)17-11-12-21(31-4-2)20(26)14-17/h6-12,14-16H,3-5,13H2,1-2H3.

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

3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.07 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3536540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).