2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one

C11H11NO4S — CID 66664926

IUPAC2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCCC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-2-5-10(13)12-11(14)8-6-3-4-7-9(8)17(12,15)16/h3-4,6-7H,2,5H2,1H3
InChIKeyNCHGDLCYVRXTFE-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.16
Rot. Bonds2

About 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one

2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 66664926) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID66664926
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCCC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-2-5-10(13)12-11(14)8-6-3-4-7-9(8)17(12,15)16/h3-4,6-7H,2,5H2,1H3
InChIKeyNCHGDLCYVRXTFE-UHFFFAOYSA-N
XLogP1.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
CID 11739822
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
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
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
CID 2374488
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 66664926) is 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one is CCCC(=O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NCHGDLCYVRXTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-2-5-10(13)12-11(14)8-6-3-4-7-9(8)17(12,15)16/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one?
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 253.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 66664926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).