2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H15NO4S — CID 67684629

IUPAC2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCC(CC)C(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-3-9(4-2)12(15)14-13(16)10-7-5-6-8-11(10)19(14,17)18/h5-9H,3-4H2,1-2H3
InChIKeyQWKKYIAZAKETCG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.79
Rot. Bonds3

About 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 67684629) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID67684629
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCC(CC)C(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO4S/c1-3-9(4-2)12(15)14-13(16)10-7-5-6-8-11(10)19(14,17)18/h5-9H,3-4H2,1-2H3
InChIKeyQWKKYIAZAKETCG-UHFFFAOYSA-N
XLogP1.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638
8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
CID 11739822
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239796
1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione
CID 159970746
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 70586777
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 67684629) is 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCC(CC)C(=O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QWKKYIAZAKETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-9(4-2)12(15)14-13(16)10-7-5-6-8-11(10)19(14,17)18/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 281.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 67684629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).