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

C29H27N5OS — CID 135712280

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

(2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135712280) has the molecular formula C29H27N5OS and a molecular weight of 493.64 g/mol. Its IUPAC name is (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135712280
• Molecular Formula: C29H27N5OS
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.19
• IUPAC Name: (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccc(CC2S/C(=N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C29H27N5OS/c1-20(2)22-15-13-21(14-16-22)17-26-28(35)31-29(36-26)32-30-18-24-19-34(25-11-7-4-8-12-25)33-27(24)23-9-5-3-6-10-23/h3-16,18-20,26H,17H2,1-2H3,(H,31,32,35)/b30-18+
• InChIKey: LJUGTHIOBRBDBM-UXHLAJHPSA-N
• XLogP: 5.83
• TPSA: 71.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.83
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 (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135712280) is (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is CC(C)c1ccc(CC2S/C(=N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)NC2=O)cc1.

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

The InChIKey is LJUGTHIOBRBDBM-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H27N5OS/c1-20(2)22-15-13-21(14-16-22)17-26-28(35)31-29(36-26)32-30-18-24-19-34(25-11-7-4-8-12-25)33-27(24)23-9-5-3-6-10-23/h3-16,18-20,26H,17H2,1-2H3,(H,31,32,35)/b30-18+.

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

(2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 493.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135712280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).