7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C12H16N2O3S — CID 82092570

IUPAC7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)Nc2ccc(C(C)(C)C)cc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)8-5-6-9-10(7-8)18(16,17)14(4)11(15)13-9/h5-7H,1-4H3,(H,13,15)
InChIKeyJIMXNYKMKXNEDA-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.15
Rot. Bonds

About 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 82092570) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID82092570
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)Nc2ccc(C(C)(C)C)cc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-12(2,3)8-5-6-9-10(7-8)18(16,17)14(4)11(15)13-9/h5-7H,1-4H3,(H,13,15)
InChIKeyJIMXNYKMKXNEDA-UHFFFAOYSA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 12921368
7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924341
7-tert-butyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948232
2-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084501
6-tert-butyl-3-ethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 84627180
5-tert-butyl-1,2-dihydroindol-3-one
CID 90244425
ethane;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 143852340
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
3-amino-5-tert-butyl-1,3-dihydroindol-2-one;hydrochloride
CID 75480418
1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084502
6-tert-butyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
CID 71095116
6-tert-butylspiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one
CID 166091607

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 82092570) is 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CN1C(=O)Nc2ccc(C(C)(C)C)cc2S1(=O)=O.
What is the InChIKey of 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is JIMXNYKMKXNEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,3)8-5-6-9-10(7-8)18(16,17)14(4)11(15)13-9/h5-7H,1-4H3,(H,13,15).
What are the key properties of 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 268.34 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 82092570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).