ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C23H21N5O5S2 — CID 135711822

About ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 135711822) has the molecular formula C23H21N5O5S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• PubChem CID: 135711822
• Molecular Formula: C23H21N5O5S2
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.10
• IUPAC Name: ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3\CSC(=O)N3c3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C23H21N5O5S2/c1-2-33-21(31)14-8-10-15(11-9-14)24-19(29)12-17-20(30)25-22(35-17)27-26-18-13-34-23(32)28(18)16-6-4-3-5-7-16/h3-11,17H,2,12-13H2,1H3,(H,24,29)(H,25,27,30)/b26-18+
• InChIKey: KULNLLYEAXCSEO-NLRVBDNBSA-N
• XLogP: 3.47
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 135711822) is ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3\CSC(=O)N3c3ccccc3)NC2=O)cc1.

What is the InChIKey of ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The InChIKey is KULNLLYEAXCSEO-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H21N5O5S2/c1-2-33-21(31)14-8-10-15(11-9-14)24-19(29)12-17-20(30)25-22(35-17)27-26-18-13-34-23(32)28(18)16-6-4-3-5-7-16/h3-11,17H,2,12-13H2,1H3,(H,24,29)(H,25,27,30)/b26-18+.

What are the key properties of ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 511.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135711822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).