ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate

C11H15NO6S — CID 86708365

IUPACethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(N2CCS(=O)(=O)CC2)OCC1=O
InChIInChI=1S/C11H15NO6S/c1-2-17-11(14)9-8(13)7-18-10(9)12-3-5-19(15,16)6-4-12/h2-7H2,1H3
InChIKeyPQJPMXUIQAUWPL-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.91
Rot. Bonds3

About ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate

ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate (PubChem CID 86708365) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate
PubChem CID86708365
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(N2CCS(=O)(=O)CC2)OCC1=O
InChIInChI=1S/C11H15NO6S/c1-2-17-11(14)9-8(13)7-18-10(9)12-3-5-19(15,16)6-4-12/h2-7H2,1H3
InChIKeyPQJPMXUIQAUWPL-UHFFFAOYSA-N
XLogP-0.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate (CID 86708365) is ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(N2CCS(=O)(=O)CC2)OCC1=O.
What is the InChIKey of ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate?
The InChIKey is PQJPMXUIQAUWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-2-17-11(14)9-8(13)7-18-10(9)12-3-5-19(15,16)6-4-12/h2-7H2,1H3.
What are the key properties of ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate?
ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate has a molecular weight of 289.31 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxofuran-3-carboxylate is sourced from PubChem (CID 86708365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).