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

C14H11ClFN3O2S — CID 155256306

IUPAC5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1/Nc2c(-c3cccc(F)c3Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C14H11ClFN3O2S/c1-17-14-18-13-9(8-4-2-6-10(16)12(8)15)5-3-7-11(13)22(20,21)19-14/h2-7H,1H3,(H2,17,18,19)
InChIKeyLLXHJAMVBKIROK-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.84
Rot. Bonds1

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

5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256306) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256306
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1/Nc2c(-c3cccc(F)c3Cl)cccc2S(=O)(=O)N1
InChIInChI=1S/C14H11ClFN3O2S/c1-17-14-18-13-9(8-4-2-6-10(16)12(8)15)5-3-7-11(13)22(20,21)19-14/h2-7H,1H3,(H2,17,18,19)
InChIKeyLLXHJAMVBKIROK-UHFFFAOYSA-N
XLogP2.84
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.84
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-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256306) is 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is C/N=C1/Nc2c(-c3cccc(F)c3Cl)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is LLXHJAMVBKIROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c1-17-14-18-13-9(8-4-2-6-10(16)12(8)15)5-3-7-11(13)22(20,21)19-14/h2-7H,1H3,(H2,17,18,19).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 339.78 g/mol, XLogP of 2.84, 1 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-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).