7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one

C10H11FN2O3S — CID 53238578

IUPAC7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)N1C(=O)Nc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C10H11FN2O3S/c1-6(2)13-10(14)12-8-4-3-7(11)5-9(8)17(13,15)16/h3-6H,1-2H3,(H,12,14)
InChIKeyXEOYSRBMPBHJIO-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.77
Rot. Bonds1

About 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one

7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 53238578) has the molecular formula C10H11FN2O3S and a molecular weight of 258.27 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID53238578
Molecular FormulaC10H11FN2O3S
Molecular Weight258.27 g/mol
Exact Mass258.05
IUPAC Name7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)N1C(=O)Nc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C10H11FN2O3S/c1-6(2)13-10(14)12-8-4-3-7(11)5-9(8)17(13,15)16/h3-6H,1-2H3,(H,12,14)
InChIKeyXEOYSRBMPBHJIO-UHFFFAOYSA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one (CID 53238578) is 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one is CC(C)N1C(=O)Nc2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XEOYSRBMPBHJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3S/c1-6(2)13-10(14)12-8-4-3-7(11)5-9(8)17(13,15)16/h3-6H,1-2H3,(H,12,14).
What are the key properties of 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one?
7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 258.27 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 53238578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).