5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one

C11H14N2O3S — CID 117003863

IUPAC5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)(C)N1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-11(2,3)13-10(14)8-6-7(12)4-5-9(8)17(13,15)16/h4-6H,12H2,1-3H3
InChIKeyQXVJHOAARRKFHU-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.21
Rot. Bonds

About 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 117003863) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID117003863
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)(C)N1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-11(2,3)13-10(14)8-6-7(12)4-5-9(8)17(13,15)16/h4-6H,12H2,1-3H3
InChIKeyQXVJHOAARRKFHU-UHFFFAOYSA-N
XLogP1.21
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 117003863) is 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)(C)N1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QXVJHOAARRKFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-11(2,3)13-10(14)8-6-7(12)4-5-9(8)17(13,15)16/h4-6H,12H2,1-3H3.
What are the key properties of 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-tert-butyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 117003863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).