5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C23H27N3OS — CID 137185309

About 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137185309) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137185309
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.19
• IUPAC Name: 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccc(/C=N/N=C2NC(=O)C(Cc3ccc(C(C)C)cc3)S2)cc1
• InChI: InChI=1S/C23H27N3OS/c1-15(2)19-9-5-17(6-10-19)13-21-22(27)25-23(28-21)26-24-14-18-7-11-20(12-8-18)16(3)4/h5-12,14-16,21H,13H2,1-4H3,(H,25,26,27)/b24-14+
• InChIKey: TXGXNRAOWNLAOD-ZVHZXABRSA-N
• XLogP: 5.10
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137185309) is 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)c1ccc(/C=N/N=C2NC(=O)C(Cc3ccc(C(C)C)cc3)S2)cc1.

What is the InChIKey of 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is TXGXNRAOWNLAOD-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15(2)19-9-5-17(6-10-19)13-21-22(27)25-23(28-21)26-24-14-18-7-11-20(12-8-18)16(3)4/h5-12,14-16,21H,13H2,1-4H3,(H,25,26,27)/b24-14+.

What are the key properties of 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 393.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137185309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).