2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C12H11NO4S — CID 63902877

IUPAC2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)C1CC1
InChIInChI=1S/C12H11NO4S/c14-10(8-5-6-8)7-13-12(15)9-3-1-2-4-11(9)18(13,16)17/h1-4,8H,5-7H2
InChIKeyUILMLEWAJSXBMO-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.81
Rot. Bonds3

About 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 63902877) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID63902877
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)C1CC1
InChIInChI=1S/C12H11NO4S/c14-10(8-5-6-8)7-13-12(15)9-3-1-2-4-11(9)18(13,16)17/h1-4,8H,5-7H2
InChIKeyUILMLEWAJSXBMO-UHFFFAOYSA-N
XLogP0.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 63902877) is 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UILMLEWAJSXBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c14-10(8-5-6-8)7-13-12(15)9-3-1-2-4-11(9)18(13,16)17/h1-4,8H,5-7H2.
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 265.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 63902877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).