ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate

C6H10N2O5S — CID 24971927

IUPACethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate
SMILESCCOC(=O)C1CS(=O)(=O)NC(=O)N1
InChIInChI=1S/C6H10N2O5S/c1-2-13-5(9)4-3-14(11,12)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,10)
InChIKeyLQAWISLSJJMRQG-UHFFFAOYSA-N
MW222.22 g/mol
LogP-1.44
Rot. Bonds2

About ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate

ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate (PubChem CID 24971927) has the molecular formula C6H10N2O5S and a molecular weight of 222.22 g/mol. Its IUPAC name is ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate
PubChem CID24971927
Molecular FormulaC6H10N2O5S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Nameethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate
SMILESCCOC(=O)C1CS(=O)(=O)NC(=O)N1
InChIInChI=1S/C6H10N2O5S/c1-2-13-5(9)4-3-14(11,12)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,10)
InChIKeyLQAWISLSJJMRQG-UHFFFAOYSA-N
XLogP-1.44
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate 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 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate?
The IUPAC name of ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate (CID 24971927) is ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate.
What is the SMILES notation for ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate?
The canonical SMILES for ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate is CCOC(=O)C1CS(=O)(=O)NC(=O)N1.
What is the InChIKey of ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate?
The InChIKey is LQAWISLSJJMRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S/c1-2-13-5(9)4-3-14(11,12)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,10).
What are the key properties of ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate?
ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate has a molecular weight of 222.22 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,3-trioxo-1,2,4-thiadiazinane-5-carboxylate is sourced from PubChem (CID 24971927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).