ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate

C11H8O5S — CID 117383260

IUPACethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
SMILESCCOC(=O)C(=O)c1cccc2sc(=O)oc12
InChIInChI=1S/C11H8O5S/c1-2-15-10(13)8(12)6-4-3-5-7-9(6)16-11(14)17-7/h3-5H,2H2,1H3
InChIKeyMECSEQXEXMKNKD-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.60
Rot. Bonds3

About ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate

ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate (PubChem CID 117383260) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
PubChem CID117383260
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Nameethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
SMILESCCOC(=O)C(=O)c1cccc2sc(=O)oc12
InChIInChI=1S/C11H8O5S/c1-2-15-10(13)8(12)6-4-3-5-7-9(6)16-11(14)17-7/h3-5H,2H2,1H3
InChIKeyMECSEQXEXMKNKD-UHFFFAOYSA-N
XLogP1.60
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-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

Related Compounds

ethyl 2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetate
CID 117337566
ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
CID 117337558
ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
CID 117310588
ethyl 2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-4-yl)acetate
CID 117339913
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
CID 117345026
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate
CID 117419730
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
CID 117398677
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate (CID 117383260) is ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate is CCOC(=O)C(=O)c1cccc2sc(=O)oc12.
What is the InChIKey of ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate?
The InChIKey is MECSEQXEXMKNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c1-2-15-10(13)8(12)6-4-3-5-7-9(6)16-11(14)17-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate?
ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate has a molecular weight of 252.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate is sourced from PubChem (CID 117383260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).