ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C11H17N3O7S — CID 3009797

IUPACethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(COCCOC(C)=O)S(=O)(=O)N=C1N
InChIInChI=1S/C11H17N3O7S/c1-3-20-11(16)9-6-14(22(17,18)13-10(9)12)7-19-4-5-21-8(2)15/h6H,3-5,7H2,1-2H3,(H2,12,13)
InChIKeyGZNLSWDQKSWFNC-UHFFFAOYSA-N
MW335.34 g/mol
LogP-1.11
Rot. Bonds7

About ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 3009797) has the molecular formula C11H17N3O7S and a molecular weight of 335.34 g/mol. Its IUPAC name is ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID3009797
Molecular FormulaC11H17N3O7S
Molecular Weight335.34 g/mol
Exact Mass335.08
IUPAC Nameethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(COCCOC(C)=O)S(=O)(=O)N=C1N
InChIInChI=1S/C11H17N3O7S/c1-3-20-11(16)9-6-14(22(17,18)13-10(9)12)7-19-4-5-21-8(2)15/h6H,3-5,7H2,1-2H3,(H2,12,13)
InChIKeyGZNLSWDQKSWFNC-UHFFFAOYSA-N
XLogP-1.11
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 3009797) is ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(COCCOC(C)=O)S(=O)(=O)N=C1N.
What is the InChIKey of ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is GZNLSWDQKSWFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O7S/c1-3-20-11(16)9-6-14(22(17,18)13-10(9)12)7-19-4-5-21-8(2)15/h6H,3-5,7H2,1-2H3,(H2,12,13).
What are the key properties of ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 335.34 g/mol, XLogP of -1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyloxyethoxymethyl)-5-amino-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 3009797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).