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

C10H10ClN3O2S — CID 135845156

IUPAC6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1
InChIInChI=1S/C10H10ClN3O2S/c1-2-5-12-10-13-8-6-7(11)3-4-9(8)17(15,16)14-10/h2-4,6H,1,5H2,(H2,12,13,14)
InChIKeyZVXJOFLBPAXIST-UHFFFAOYSA-N
MW271.73 g/mol
LogP1.59
Rot. Bonds2

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

6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845156) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845156
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1
InChIInChI=1S/C10H10ClN3O2S/c1-2-5-12-10-13-8-6-7(11)3-4-9(8)17(15,16)14-10/h2-4,6H,1,5H2,(H2,12,13,14)
InChIKeyZVXJOFLBPAXIST-UHFFFAOYSA-N
XLogP1.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845156) is 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is C=CC/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is ZVXJOFLBPAXIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S/c1-2-5-12-10-13-8-6-7(11)3-4-9(8)17(15,16)14-10/h2-4,6H,1,5H2,(H2,12,13,14).
What are the key properties of 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 271.73 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).