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

C15H14N2O3S — CID 7245953

IUPAC2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H14N2O3S/c1-2-11-7-9-12(10-8-11)17-15(18)16-13-5-3-4-6-14(13)21(17,19)20/h3-10H,2H2,1H3,(H,16,18)
InChIKeyIWETXJJFOYBDEU-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.99
Rot. Bonds2

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

2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 7245953) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID7245953
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H14N2O3S/c1-2-11-7-9-12(10-8-11)17-15(18)16-13-5-3-4-6-14(13)21(17,19)20/h3-10H,2H2,1H3,(H,16,18)
InChIKeyIWETXJJFOYBDEU-UHFFFAOYSA-N
XLogP2.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 7245953) is 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CCc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is IWETXJJFOYBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-11-7-9-12(10-8-11)17-15(18)16-13-5-3-4-6-14(13)21(17,19)20/h3-10H,2H2,1H3,(H,16,18).
What are the key properties of 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 302.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 7245953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).