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

C9H9BrClN3O2S — CID 135409790

IUPAC7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2cc(Cl)c(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C9H9BrClN3O2S/c1-2-12-9-13-7-4-6(11)5(10)3-8(7)17(15,16)14-9/h3-4H,2H2,1H3,(H2,12,13,14)
InChIKeyMWOMFUIKTGBNPS-UHFFFAOYSA-N
MW338.61 g/mol
LogP2.18
Rot. Bonds1

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

7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135409790) has the molecular formula C9H9BrClN3O2S and a molecular weight of 338.61 g/mol. Its IUPAC name is 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135409790
Molecular FormulaC9H9BrClN3O2S
Molecular Weight338.61 g/mol
Exact Mass336.93
IUPAC Name7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2cc(Cl)c(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C9H9BrClN3O2S/c1-2-12-9-13-7-4-6(11)5(10)3-8(7)17(15,16)14-9/h3-4H,2H2,1H3,(H2,12,13,14)
InChIKeyMWOMFUIKTGBNPS-UHFFFAOYSA-N
XLogP2.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.61
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135404740
7-bromo-N-ethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135471767
6-chloro-7-fluoro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135501008
6-chloro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135845149
6-chloro-N-cyclobutyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135845296
6-chloro-N-ethyl-7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135435797
7-bromo-6-chloro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135458190
6-chloro-7-fluoro-1,1-dioxo-N-propyl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135531145
7-bromo-N-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135404720
7-bromo-N-cyclobutyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135450195
7-bromo-N-butan-2-yl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135456786
7-bromo-N-cyclopropyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135456820

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135409790) is 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC/N=C1\Nc2cc(Cl)c(Br)cc2S(=O)(=O)N1.
What is the InChIKey of 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is MWOMFUIKTGBNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3O2S/c1-2-12-9-13-7-4-6(11)5(10)3-8(7)17(15,16)14-9/h3-4H,2H2,1H3,(H2,12,13,14).
What are the key properties of 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 338.61 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135409790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).