ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate

C12H12N2O4S — CID 57318188

IUPACethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate
SMILESCCOC(=O)C1C(=O)NSN(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-18-12(17)9-10(15)13-19-14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15)
InChIKeyDMSWWGTVWHGGPX-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.89
Rot. Bonds3

About ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate

ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate (PubChem CID 57318188) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate
PubChem CID57318188
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Nameethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate
SMILESCCOC(=O)C1C(=O)NSN(c2ccccc2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-18-12(17)9-10(15)13-19-14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15)
InChIKeyDMSWWGTVWHGGPX-UHFFFAOYSA-N
XLogP0.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate?
The IUPAC name of ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate (CID 57318188) is ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate?
The canonical SMILES for ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate is CCOC(=O)C1C(=O)NSN(c2ccccc2)C1=O.
What is the InChIKey of ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate?
The InChIKey is DMSWWGTVWHGGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-18-12(17)9-10(15)13-19-14(11(9)16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate?
ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dioxo-2-phenyl-1,2,6-thiadiazinane-4-carboxylate is sourced from PubChem (CID 57318188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).