5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H12ClN3O2S — CID 135845165

IUPAC5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2c(Cl)cccc21
InChIInChI=1S/C11H12ClN3O2S/c12-8-5-2-6-9-10(8)14-11(15-18(9,16)17)13-7-3-1-4-7/h2,5-7H,1,3-4H2,(H2,13,14,15)
InChIKeyYJWMFUTUCRJSES-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.95
Rot. Bonds1

About 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845165) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845165
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CCC2)Nc2c(Cl)cccc21
InChIInChI=1S/C11H12ClN3O2S/c12-8-5-2-6-9-10(8)14-11(15-18(9,16)17)13-7-3-1-4-7/h2,5-7H,1,3-4H2,(H2,13,14,15)
InChIKeyYJWMFUTUCRJSES-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 ≤ 500285.76
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 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845165) is 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/C2CCC2)Nc2c(Cl)cccc21.
What is the InChIKey of 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is YJWMFUTUCRJSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-8-5-2-6-9-10(8)14-11(15-18(9,16)17)13-7-3-1-4-7/h2,5-7H,1,3-4H2,(H2,13,14,15).
What are the key properties of 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 285.76 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 5-chloro-N-cyclobutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).