5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C15H12ClF2N3O2S — CID 155256322

IUPAC5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CCF)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C15H12ClF2N3O2S/c16-13-9(3-1-5-11(13)18)10-4-2-6-12-14(10)20-15(19-8-7-17)21-24(12,22)23/h1-6H,7-8H2,(H2,19,20,21)
InChIKeyBZPQLVNISYEDIU-UHFFFAOYSA-N
MW371.80 g/mol
LogP3.18
Rot. Bonds3

About 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256322) has the molecular formula C15H12ClF2N3O2S and a molecular weight of 371.80 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256322
Molecular FormulaC15H12ClF2N3O2S
Molecular Weight371.80 g/mol
Exact Mass371.03
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CCF)Nc2c(-c3cccc(F)c3Cl)cccc21
InChIInChI=1S/C15H12ClF2N3O2S/c16-13-9(3-1-5-11(13)18)10-4-2-6-12-14(10)20-15(19-8-7-17)21-24(12,22)23/h1-6H,7-8H2,(H2,19,20,21)
InChIKeyBZPQLVNISYEDIU-UHFFFAOYSA-N
XLogP3.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256322) is 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\CCF)Nc2c(-c3cccc(F)c3Cl)cccc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is BZPQLVNISYEDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O2S/c16-13-9(3-1-5-11(13)18)10-4-2-6-12-14(10)20-15(19-8-7-17)21-24(12,22)23/h1-6H,7-8H2,(H2,19,20,21).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 371.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).