ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

C13H18N2O4S — CID 161311528

IUPACethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CC=CC2)=NS(=O)(=O)N1CC
InChIInChI=1S/C13H18N2O4S/c1-3-15-12(13(16)19-4-2)9-11(14-20(15,17)18)10-7-5-6-8-10/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyVIYKJYQFRQMDLF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.42
Rot. Bonds4

About ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (PubChem CID 161311528) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
PubChem CID161311528
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(C2CC=CC2)=NS(=O)(=O)N1CC
InChIInChI=1S/C13H18N2O4S/c1-3-15-12(13(16)19-4-2)9-11(14-20(15,17)18)10-7-5-6-8-10/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyVIYKJYQFRQMDLF-UHFFFAOYSA-N
XLogP1.42
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-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 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (CID 161311528) is ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is CCOC(=O)C1=CC(C2CC=CC2)=NS(=O)(=O)N1CC.
What is the InChIKey of ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is VIYKJYQFRQMDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-15-12(13(16)19-4-2)9-11(14-20(15,17)18)10-7-5-6-8-10/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopent-3-en-1-yl-2-ethyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 161311528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).