ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate

C8H11N3O4S — CID 154708497

IUPACethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CS(=O)(=O)CC2
InChIInChI=1S/C8H11N3O4S/c1-2-15-8(12)7-6-5-16(13,14)4-3-11(6)10-9-7/h2-5H2,1H3
InChIKeyJXGHTTXXIRTZPW-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.62
Rot. Bonds2

About ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate

ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate (PubChem CID 154708497) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate
PubChem CID154708497
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Nameethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CS(=O)(=O)CC2
InChIInChI=1S/C8H11N3O4S/c1-2-15-8(12)7-6-5-16(13,14)4-3-11(6)10-9-7/h2-5H2,1H3
InChIKeyJXGHTTXXIRTZPW-UHFFFAOYSA-N
XLogP-0.62
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate with MolForge

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Related Compounds

5,5-dioxo-4H,6H,7H-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid
CID 84682471
3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate
CID 154707067
Ethyl rel-(5AR,9AS)-5A,6,7,8,9,9A-hexahydro-4H-[1,2,3]triazolo[5,1-C][1,4]benzothiazine-3-carboxylate
CID 154707068
Ethyl 7,7-dimethyl-6,7-dihydro-4H-[1,2,3]triazolo[5,1-C][1,4]thiazine-3-carboxylate
CID 154707069
Ethyl 6,7-dihydro-4H-[1,2,3]triazolo[5,1-C][1,4]thiazine-3-carboxylate
CID 154708306
Ethyl 5-(difluoromethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 102644837
Ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 102644865
Ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 102644946
Ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate
CID 102644950
Ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate
CID 102644984
Ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
CID 102644989
Ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
CID 102645007

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
The IUPAC name of ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate (CID 154708497) is ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
The canonical SMILES for ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate is CCOC(=O)c1nnn2c1CS(=O)(=O)CC2.
What is the InChIKey of ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
The InChIKey is JXGHTTXXIRTZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-2-15-8(12)7-6-5-16(13,14)4-3-11(6)10-9-7/h2-5H2,1H3.
What are the key properties of ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate has a molecular weight of 245.26 g/mol, XLogP of -0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 154708497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).