6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C9H9ClFN3O2S — CID 135435797

IUPAC6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2cc(Cl)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C9H9ClFN3O2S/c1-2-12-9-13-7-3-5(10)6(11)4-8(7)17(15,16)14-9/h3-4H,2H2,1H3,(H2,12,13,14)
InChIKeyTZFARSVTBIKRDS-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.56
Rot. Bonds1

About 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135435797) has the molecular formula C9H9ClFN3O2S and a molecular weight of 277.71 g/mol. Its IUPAC name is 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135435797
Molecular FormulaC9H9ClFN3O2S
Molecular Weight277.71 g/mol
Exact Mass277.01
IUPAC Name6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2cc(Cl)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C9H9ClFN3O2S/c1-2-12-9-13-7-3-5(10)6(11)4-8(7)17(15,16)14-9/h3-4H,2H2,1H3,(H2,12,13,14)
InChIKeyTZFARSVTBIKRDS-UHFFFAOYSA-N
XLogP1.56
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.56
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 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135435797) is 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC/N=C1\Nc2cc(Cl)c(F)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is TZFARSVTBIKRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3O2S/c1-2-12-9-13-7-3-5(10)6(11)4-8(7)17(15,16)14-9/h3-4H,2H2,1H3,(H2,12,13,14).
What are the key properties of 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 277.71 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135435797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).