ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C26H24N4O6S — CID 167529936

About ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 167529936) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 167529936
• Molecular Formula: C26H24N4O6S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.14
• IUPAC Name: ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• SMILES: CCOC(=O)/C=C1/S/C(=N/NC(=O)COc2cc(=O)n(C)c3ccccc23)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C26H24N4O6S/c1-3-35-24(33)14-21-25(34)30(15-17-9-5-4-6-10-17)26(37-21)28-27-22(31)16-36-20-13-23(32)29(2)19-12-8-7-11-18(19)20/h4-14H,3,15-16H2,1-2H3,(H,27,31)/b21-14+,28-26+
• InChIKey: KULZMONJXGQOON-NYLKEHOHSA-N
• XLogP: 2.53
• TPSA: 119.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 167529936) is ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)/C=C1/S/C(=N/NC(=O)COc2cc(=O)n(C)c3ccccc23)N(Cc2ccccc2)C1=O.

What is the InChIKey of ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is KULZMONJXGQOON-NYLKEHOHSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-3-35-24(33)14-21-25(34)30(15-17-9-5-4-6-10-17)26(37-21)28-27-22(31)16-36-20-13-23(32)29(2)19-12-8-7-11-18(19)20/h4-14H,3,15-16H2,1-2H3,(H,27,31)/b21-14+,28-26+.

What are the key properties of ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 520.57 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(2E)-3-benzyl-2-[[2-(1-methyl-2-oxoquinolin-4-yl)oxyacetyl]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 167529936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).