2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C27H21N5O2S — CID 135413169

About 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135413169) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135413169
• Molecular Formula: C27H21N5O2S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.14
• IUPAC Name: 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=NN=Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C27H21N5O2S/c1-34-23-14-12-20(13-15-23)25-21(18-32(31-25)22-10-6-3-7-11-22)16-24-26(33)29-27(35-24)30-28-17-19-8-4-2-5-9-19/h2-18H,1H3,(H,29,30,33)
• InChIKey: BBJPEMAKXQWCFG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 135413169) is 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=NN=Cc3ccccc3)NC2=O)cc1.

What is the InChIKey of 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is BBJPEMAKXQWCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-34-23-14-12-20(13-15-23)25-21(18-32(31-25)22-10-6-3-7-11-22)16-24-26(33)29-27(35-24)30-28-17-19-8-4-2-5-9-19/h2-18H,1H3,(H,29,30,33).

What are the key properties of 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 479.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135413169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).