ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C11H11NO5S — CID 607195

IUPACethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3
InChIKeyYKCQHUPTHHPHGX-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.39
Rot. Bonds3

About ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 607195) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID607195
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Nameethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3
InChIKeyYKCQHUPTHHPHGX-UHFFFAOYSA-N
XLogP0.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 607195) is ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is YKCQHUPTHHPHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 269.28 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 607195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).