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

C27H35N3O2S — CID 135562721

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

(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135562721) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135562721
• Molecular Formula: C27H35N3O2S
• Molecular Weight: 465.66 g/mol
• Exact Mass: 465.24
• IUPAC Name: (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CC)cc3)S2)cc1
• InChI: InChI=1S/C27H35N3O2S/c1-3-5-6-7-8-9-18-32-24-16-14-23(15-17-24)20-28-30-27-29-26(31)25(33-27)19-22-12-10-21(4-2)11-13-22/h10-17,20,25H,3-9,18-19H2,1-2H3,(H,29,30,31)
• InChIKey: MOKHTFRSVWJOBP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135562721) is (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CC)cc3)S2)cc1.

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

The InChIKey is MOKHTFRSVWJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-3-5-6-7-8-9-18-32-24-16-14-23(15-17-24)20-28-30-27-29-26(31)25(33-27)19-22-12-10-21(4-2)11-13-22/h10-17,20,25H,3-9,18-19H2,1-2H3,(H,29,30,31).

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

(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 465.66 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135562721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).