ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C24H20N4O10S4 — CID 54732978

About ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 54732978) has the molecular formula C24H20N4O10S4 and a molecular weight of 652.71 g/mol. Its IUPAC name is ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
• PubChem CID: 54732978
• Molecular Formula: C24H20N4O10S4
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.01
• IUPAC Name: ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)/C(=C(/O)CS(=O)(=O)Nc3nc4ccc(C(=O)OCC)cc4s3)C(=O)N12
• InChI: InChI=1S/C24H20N4O10S4/c1-3-37-21(31)12-5-7-14-17(9-12)39-23(25-14)26-41(33,34)11-16(29)19-20(30)28-15-8-6-13(22(32)38-4-2)10-18(15)40-24(28)27-42(19,35)36/h5-10,29H,3-4,11H2,1-2H3,(H,25,26)/b19-16+
• InChIKey: AXADQJOOCHDBJQ-KNTRCKAVSA-N
• XLogP: 3.00
• TPSA: 198.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

The IUPAC name of ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 54732978) is ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

What is the SMILES notation for ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

The canonical SMILES for ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is CCOC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)/C(=C(/O)CS(=O)(=O)Nc3nc4ccc(C(=O)OCC)cc4s3)C(=O)N12.

What is the InChIKey of ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

The InChIKey is AXADQJOOCHDBJQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C24H20N4O10S4/c1-3-37-21(31)12-5-7-14-17(9-12)39-23(25-14)26-41(33,34)11-16(29)19-20(30)28-15-8-6-13(22(32)38-4-2)10-18(15)40-24(28)27-42(19,35)36/h5-10,29H,3-4,11H2,1-2H3,(H,25,26)/b19-16+.

What are the key properties of ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 652.71 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3E)-3-[2-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]-1-hydroxyethylidene]-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 54732978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).