2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C27H34N4O3S — CID 136802949

About 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 136802949) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 136802949
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1
• InChI: InChI=1S/C27H34N4O3S/c1-16-8-10-18(11-9-16)29-22(32)14-21-24(34)30-25(35-21)31-28-15-17-12-19(26(2,3)4)23(33)20(13-17)27(5,6)7/h8-13,15,21,33H,14H2,1-7H3,(H,29,32)(H,30,31,34)/b28-15-/t21-/m1/s1
• InChIKey: VQLXKPDHDKPGBC-WWINXXQNSA-N
• XLogP: 5.25
• TPSA: 103.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 136802949) is 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1.

What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is VQLXKPDHDKPGBC-WWINXXQNSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-16-8-10-18(11-9-16)29-22(32)14-21-24(34)30-25(35-21)31-28-15-17-12-19(26(2,3)4)23(33)20(13-17)27(5,6)7/h8-13,15,21,33H,14H2,1-7H3,(H,29,32)(H,30,31,34)/b28-15-/t21-/m1/s1.

What are the key properties of 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 494.66 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 136802949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).