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

C15H12N2O4S — CID 7245959

IUPAC2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(=O)c1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H12N2O4S/c1-10(18)11-6-8-12(9-7-11)17-15(19)16-13-4-2-3-5-14(13)22(17,20)21/h2-9H,1H3,(H,16,19)
InChIKeyVTAQVSRPAMRXMY-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.63
Rot. Bonds2

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

2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 7245959) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID7245959
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(=O)c1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H12N2O4S/c1-10(18)11-6-8-12(9-7-11)17-15(19)16-13-4-2-3-5-14(13)22(17,20)21/h2-9H,1H3,(H,16,19)
InChIKeyVTAQVSRPAMRXMY-UHFFFAOYSA-N
XLogP2.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 7245959) is 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CC(=O)c1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is VTAQVSRPAMRXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-10(18)11-6-8-12(9-7-11)17-15(19)16-13-4-2-3-5-14(13)22(17,20)21/h2-9H,1H3,(H,16,19).
What are the key properties of 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 316.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 7245959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).