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

C27H35N3O2S — CID 136829509

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

(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 136829509) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 136829509
• Molecular Formula: C27H35N3O2S
• Molecular Weight: 465.66 g/mol
• Exact Mass: 465.24
• IUPAC Name: (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: CCCCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1
• InChI: InChI=1S/C27H35N3O2S/c1-4-5-6-7-8-17-32-24-15-11-22(12-16-24)19-28-30-27-29-26(31)25(33-27)18-21-9-13-23(14-10-21)20(2)3/h9-16,19-20,25H,4-8,17-18H2,1-3H3,(H,29,30,31)/b28-19-/t25-/m0/s1
• InChIKey: CEIRCTSHIUOINC-GRWOLDDTSA-N
• XLogP: 6.32
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.66
LogP ≤ 5	6.32
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 (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (CID 136829509) is (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is CCCCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1.

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

The InChIKey is CEIRCTSHIUOINC-GRWOLDDTSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-4-5-6-7-8-17-32-24-15-11-22(12-16-24)19-28-30-27-29-26(31)25(33-27)18-21-9-13-23(14-10-21)20(2)3/h9-16,19-20,25H,4-8,17-18H2,1-3H3,(H,29,30,31)/b28-19-/t25-/m0/s1.

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

(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 465.66 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136829509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).