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

C9H9F2N3O2S — CID 135409727

IUPACN-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2cc(F)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C9H9F2N3O2S/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)
InChIKeyZBLCINDWAYRJOS-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.04
Rot. Bonds1

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

N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135409727) has the molecular formula C9H9F2N3O2S and a molecular weight of 261.25 g/mol. Its IUPAC name is N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135409727
Molecular FormulaC9H9F2N3O2S
Molecular Weight261.25 g/mol
Exact Mass261.04
IUPAC NameN-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2cc(F)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C9H9F2N3O2S/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)
InChIKeyZBLCINDWAYRJOS-UHFFFAOYSA-N
XLogP1.04
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.04
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 N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135409727) is N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC/N=C1\Nc2cc(F)c(F)cc2S(=O)(=O)N1.
What is the InChIKey of N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is ZBLCINDWAYRJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2S/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 N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 261.25 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-difluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135409727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).