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

C13H16FN3O2S — CID 171526846

IUPAC7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)C1(/N=C2\Nc3ccc(F)cc3S(=O)(=O)N2)CC1
InChIInChI=1S/C13H16FN3O2S/c1-8(2)13(5-6-13)16-12-15-10-4-3-9(14)7-11(10)20(18,19)17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16,17)
InChIKeyLBAVFRQILPEXPJ-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.07
Rot. Bonds2

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

7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 171526846) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID171526846
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC Name7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)C1(/N=C2\Nc3ccc(F)cc3S(=O)(=O)N2)CC1
InChIInChI=1S/C13H16FN3O2S/c1-8(2)13(5-6-13)16-12-15-10-4-3-9(14)7-11(10)20(18,19)17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16,17)
InChIKeyLBAVFRQILPEXPJ-UHFFFAOYSA-N
XLogP2.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.07
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 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 171526846) is 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)C1(/N=C2\Nc3ccc(F)cc3S(=O)(=O)N2)CC1.
What is the InChIKey of 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is LBAVFRQILPEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-8(2)13(5-6-13)16-12-15-10-4-3-9(14)7-11(10)20(18,19)17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 297.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,1-dioxo-N-(1-propan-2-ylcyclopropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 171526846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).