[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C20H17F4N3O5S2 — CID 23851830

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 23851830) has the molecular formula C20H17F4N3O5S2 and a molecular weight of 519.50 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
• PubChem CID: 23851830
• Molecular Formula: C20H17F4N3O5S2
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.05
• IUPAC Name: [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
• SMILES: CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)ccc1F
• InChI: InChI=1S/C20H17F4N3O5S2/c1-3-27(4-2)34(30,31)14-7-10(5-6-11(14)21)19(29)32-9-15(28)25-20-26-18-13(33-20)8-12(22)16(23)17(18)24/h5-8H,3-4,9H2,1-2H3,(H,25,26,28)
• InChIKey: QQDBELCWTNUHHH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?

The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 23851830) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?

The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)ccc1F.

What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?

The InChIKey is QQDBELCWTNUHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O5S2/c1-3-27(4-2)34(30,31)14-7-10(5-6-11(14)21)19(29)32-9-15(28)25-20-26-18-13(33-20)8-12(22)16(23)17(18)24/h5-8H,3-4,9H2,1-2H3,(H,25,26,28).

What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 519.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 23851830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).