1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one

C10H12N2O3S — CID 82084502

IUPAC1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-2-7-12-10(13)11-8-5-3-4-6-9(8)16(12,14)15/h3-6H,2,7H2,1H3,(H,11,13)
InChIKeyXJNJLXGZHPIZOR-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.63
Rot. Bonds2

About 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one

1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 82084502) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID82084502
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-2-7-12-10(13)11-8-5-3-4-6-9(8)16(12,14)15/h3-6H,2,7H2,1H3,(H,11,13)
InChIKeyXJNJLXGZHPIZOR-UHFFFAOYSA-N
XLogP1.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 119052693
2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 166226825
2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 166226815
2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 90054677
6,8-dichloro-1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
CID 68662736
2-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084501
2-(2,3-dimethylphenyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
CID 7245956
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 167989914
2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 7245959
1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
CID 123564256
3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 13111638
2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 167984871

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one (CID 82084502) is 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one is CCCN1C(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XJNJLXGZHPIZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-2-7-12-10(13)11-8-5-3-4-6-9(8)16(12,14)15/h3-6H,2,7H2,1H3,(H,11,13).
What are the key properties of 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one?
1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 240.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 82084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).