(2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C26H22N4OS — CID 135711976

About (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135711976) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135711976
• Molecular Formula: C26H22N4OS
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.15
• IUPAC Name: (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1
• InChI: InChI=1S/C26H22N4OS/c1-17-11-13-18(14-12-17)15-23-25(31)29-26(32-23)30-27-16-21-20-9-5-6-10-22(20)28-24(21)19-7-3-2-4-8-19/h2-14,16,23,28H,15H2,1H3,(H,29,30,31)/b27-16+
• InChIKey: MYKYIBDUZRPUPA-JVWAILMASA-N
• XLogP: 5.31
• TPSA: 69.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135711976) is (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1.

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

The InChIKey is MYKYIBDUZRPUPA-JVWAILMASA-N. The full InChI is InChI=1S/C26H22N4OS/c1-17-11-13-18(14-12-17)15-23-25(31)29-26(32-23)30-27-16-21-20-9-5-6-10-22(20)28-24(21)19-7-3-2-4-8-19/h2-14,16,23,28H,15H2,1H3,(H,29,30,31)/b27-16+.

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

(2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[(4-methylphenyl)methyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135711976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).