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

C10H11ClFN3O2S — CID 135501008

IUPAC6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)/N=C1\Nc2cc(Cl)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C10H11ClFN3O2S/c1-5(2)13-10-14-8-3-6(11)7(12)4-9(8)18(16,17)15-10/h3-5H,1-2H3,(H2,13,14,15)
InChIKeyXRQUAFKCGFTBOB-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.95
Rot. Bonds1

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

6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135501008) has the molecular formula C10H11ClFN3O2S and a molecular weight of 291.74 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135501008
Molecular FormulaC10H11ClFN3O2S
Molecular Weight291.74 g/mol
Exact Mass291.02
IUPAC Name6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)/N=C1\Nc2cc(Cl)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C10H11ClFN3O2S/c1-5(2)13-10-14-8-3-6(11)7(12)4-9(8)18(16,17)15-10/h3-5H,1-2H3,(H2,13,14,15)
InChIKeyXRQUAFKCGFTBOB-UHFFFAOYSA-N
XLogP1.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.95
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-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135501008) is 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)/N=C1\Nc2cc(Cl)c(F)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is XRQUAFKCGFTBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3O2S/c1-5(2)13-10-14-8-3-6(11)7(12)4-9(8)18(16,17)15-10/h3-5H,1-2H3,(H2,13,14,15).
What are the key properties of 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 291.74 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135501008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).