1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H12F3N3O2S — CID 135471198

IUPAC1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)/N=C1\Nc2ccc(C(F)(F)F)cc2S(=O)(=O)N1
InChIInChI=1S/C11H12F3N3O2S/c1-6(2)15-10-16-8-4-3-7(11(12,13)14)5-9(8)20(18,19)17-10/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyPBAZKPXHKDHPED-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.17
Rot. Bonds1

About 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135471198) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135471198
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)/N=C1\Nc2ccc(C(F)(F)F)cc2S(=O)(=O)N1
InChIInChI=1S/C11H12F3N3O2S/c1-6(2)15-10-16-8-4-3-7(11(12,13)14)5-9(8)20(18,19)17-10/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyPBAZKPXHKDHPED-UHFFFAOYSA-N
XLogP2.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.17
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 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135471198) is 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)/N=C1\Nc2ccc(C(F)(F)F)cc2S(=O)(=O)N1.
What is the InChIKey of 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is PBAZKPXHKDHPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c1-6(2)15-10-16-8-4-3-7(11(12,13)14)5-9(8)20(18,19)17-10/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 307.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-propan-2-yl-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135471198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).