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

C11H11ClFN3O2S — CID 135410920

IUPAC6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C11H11ClFN3O2S/c12-7-4-9-10(5-8(7)13)19(17,18)16-11(15-9)14-6-2-1-3-6/h4-6H,1-3H2,(H2,14,15,16)
InChIKeyMJTBWTMVMIWVJP-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.09
Rot. Bonds1

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

6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135410920) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135410920
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC Name6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C11H11ClFN3O2S/c12-7-4-9-10(5-8(7)13)19(17,18)16-11(15-9)14-6-2-1-3-6/h4-6H,1-3H2,(H2,14,15,16)
InChIKeyMJTBWTMVMIWVJP-UHFFFAOYSA-N
XLogP2.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.09
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-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135410920) is 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/C2CCC2)Nc2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is MJTBWTMVMIWVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c12-7-4-9-10(5-8(7)13)19(17,18)16-11(15-9)14-6-2-1-3-6/h4-6H,1-3H2,(H2,14,15,16).
What are the key properties of 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 303.75 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclobutyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135410920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).