N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C14H12ClN3O2S — CID 166857998

IUPACN-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccccc2)Nc2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3O2S/c15-11-6-7-13-12(8-11)17-14(18-21(13,19)20)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyYPSZDBKWZZACLZ-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.60
Rot. Bonds2

About N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166857998) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166857998
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC NameN-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/Cc2ccccc2)Nc2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3O2S/c15-11-6-7-13-12(8-11)17-14(18-21(13,19)20)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyYPSZDBKWZZACLZ-UHFFFAOYSA-N
XLogP2.60
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.60
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-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166857998) is N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/Cc2ccccc2)Nc2cc(Cl)ccc21.
What is the InChIKey of N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is YPSZDBKWZZACLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-11-6-7-13-12(8-11)17-14(18-21(13,19)20)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,18).
What are the key properties of N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 321.79 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166857998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).