2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one

C27H23N5OS — CID 135447495

About 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one

2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135447495) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135447495
• Molecular Formula: C27H23N5OS
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CC2SC(=NN=Cc3cn(-c4ccccc4)nc3-c3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C27H23N5OS/c1-19-12-14-20(15-13-19)16-24-26(33)29-27(34-24)30-28-17-22-18-32(23-10-6-3-7-11-23)31-25(22)21-8-4-2-5-9-21/h2-15,17-18,24H,16H2,1H3,(H,29,30,33)
• InChIKey: HSVSBVFPZGRGAO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135447495) is 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one is Cc1ccc(CC2SC(=NN=Cc3cn(-c4ccccc4)nc3-c3ccccc3)NC2=O)cc1.

What is the InChIKey of 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one?

The InChIKey is HSVSBVFPZGRGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-19-12-14-20(15-13-19)16-24-26(33)29-27(34-24)30-28-17-22-18-32(23-10-6-3-7-11-23)31-25(22)21-8-4-2-5-9-21/h2-15,17-18,24H,16H2,1H3,(H,29,30,33).

What are the key properties of 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one?

2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 465.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135447495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).