7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

C11H14N2O3S — CID 117003876

IUPAC7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)CN1C(=O)c2cccc(N)c2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-7(2)6-13-11(14)8-4-3-5-9(12)10(8)17(13,15)16/h3-5,7H,6,12H2,1-2H3
InChIKeyHGKBJIAKXXLUGA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.07
Rot. Bonds2

About 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one

7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 117003876) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID117003876
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)CN1C(=O)c2cccc(N)c2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-7(2)6-13-11(14)8-4-3-5-9(12)10(8)17(13,15)16/h3-5,7H,6,12H2,1-2H3
InChIKeyHGKBJIAKXXLUGA-UHFFFAOYSA-N
XLogP1.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 117003872
4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
CID 82165756
2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63630263
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 65014642
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 59120401
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71965394
7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
CID 166370388

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 117003876) is 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)CN1C(=O)c2cccc(N)c2S1(=O)=O.
What is the InChIKey of 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HGKBJIAKXXLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(2)6-13-11(14)8-4-3-5-9(12)10(8)17(13,15)16/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 117003876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).