ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate

C15H13NO5S — CID 11493452

IUPACethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2c(ccc3ccccc23)S1(=O)=O
InChIInChI=1S/C15H13NO5S/c1-2-21-13(17)9-16-15(18)14-11-6-4-3-5-10(11)7-8-12(14)22(16,19)20/h3-8H,2,9H2,1H3
InChIKeyGTYMDGXNYQHAMJ-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.55
Rot. Bonds3

About ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate

ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate (PubChem CID 11493452) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
PubChem CID11493452
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Nameethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2c(ccc3ccccc23)S1(=O)=O
InChIInChI=1S/C15H13NO5S/c1-2-21-13(17)9-16-15(18)14-11-6-4-3-5-10(11)7-8-12(14)22(16,19)20/h3-8H,2,9H2,1H3
InChIKeyGTYMDGXNYQHAMJ-UHFFFAOYSA-N
XLogP1.55
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate (CID 11493452) is ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate is CCOC(=O)CN1C(=O)c2c(ccc3ccccc23)S1(=O)=O.
What is the InChIKey of ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
The InChIKey is GTYMDGXNYQHAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-2-21-13(17)9-16-15(18)14-11-6-4-3-5-10(11)7-8-12(14)22(16,19)20/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate has a molecular weight of 319.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate is sourced from PubChem (CID 11493452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).