3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H29N3O2S2 — CID 5068804

About 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5068804) has the molecular formula C31H29N3O2S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5068804
• Molecular Formula: C31H29N3O2S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.17
• IUPAC Name: 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C31H29N3O2S2/c1-2-3-10-19-33-30(35)28(38-31(33)37)20-25-21-34(26-13-8-5-9-14-26)32-29(25)24-15-17-27(18-16-24)36-22-23-11-6-4-7-12-23/h4-9,11-18,20-21H,2-3,10,19,22H2,1H3
• InChIKey: KPFLBHKHJUSFBJ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	7.51
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': 'Aliphatic_long_chain', '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-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5068804) is 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S.

What is the InChIKey of 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KPFLBHKHJUSFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S2/c1-2-3-10-19-33-30(35)28(38-31(33)37)20-25-21-34(26-13-8-5-9-14-26)32-29(25)24-15-17-27(18-16-24)36-22-23-11-6-4-7-12-23/h4-9,11-18,20-21H,2-3,10,19,22H2,1H3.

What are the key properties of 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 539.73 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pentyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5068804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).