2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H11FN2O3S — CID 16804717

IUPAC2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C14H11FN2O3S/c1-9-6-7-10(8-11(9)15)17-14(18)16-12-4-2-3-5-13(12)21(17,19)20/h2-8H,1H3,(H,16,18)
InChIKeyQDGIZMRUJQYRQU-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.87
Rot. Bonds1

About 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 16804717) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID16804717
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C14H11FN2O3S/c1-9-6-7-10(8-11(9)15)17-14(18)16-12-4-2-3-5-13(12)21(17,19)20/h2-8H,1H3,(H,16,18)
InChIKeyQDGIZMRUJQYRQU-UHFFFAOYSA-N
XLogP2.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 16804717) is 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QDGIZMRUJQYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-9-6-7-10(8-11(9)15)17-14(18)16-12-4-2-3-5-13(12)21(17,19)20/h2-8H,1H3,(H,16,18).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 306.32 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16804717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).