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

C11H11NO3S — CID 768292

IUPACethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3
InChIKeyQKPHEMXJJWXMRK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.63
Rot. Bonds3

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

ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 768292) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID768292
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3
InChIKeyQKPHEMXJJWXMRK-UHFFFAOYSA-N
XLogP1.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 768292) is ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is CCOC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is QKPHEMXJJWXMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 237.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 768292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).