ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C23H21N5O6S3 — CID 135707162

About ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 135707162) has the molecular formula C23H21N5O6S3 and a molecular weight of 559.65 g/mol. Its IUPAC name is ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• PubChem CID: 135707162
• Molecular Formula: C23H21N5O6S3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.07
• IUPAC Name: ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(S(=O)(=O)Nc4nccs4)cc3)NC2=O)cc1
• InChI: InChI=1S/C23H21N5O6S3/c1-2-34-21(31)14-3-5-15(6-4-14)25-19(29)13-18-20(30)27-23(36-18)26-16-7-9-17(10-8-16)37(32,33)28-22-24-11-12-35-22/h3-12,18H,2,13H2,1H3,(H,24,28)(H,25,29)(H,26,27,30)
• InChIKey: FITRNRNHGCMYAD-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 155.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 135707162) is ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(S(=O)(=O)Nc4nccs4)cc3)NC2=O)cc1.

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

The InChIKey is FITRNRNHGCMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O6S3/c1-2-34-21(31)14-3-5-15(6-4-14)25-19(29)13-18-20(30)27-23(36-18)26-16-7-9-17(10-8-16)37(32,33)28-22-24-11-12-35-22/h3-12,18H,2,13H2,1H3,(H,24,28)(H,25,29)(H,26,27,30).

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

ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 559.65 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135707162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).