2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

C12H16N2O4S2 — CID 47348327

IUPAC2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESCCSCCOC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C12H16N2O4S2/c1-2-19-7-6-18-12(15)10-3-4-11-13-20(16,17)8-5-14(11)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyQGFYWRDZCGXBGL-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.78
Rot. Bonds5

About 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (PubChem CID 47348327) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
PubChem CID47348327
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESCCSCCOC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C12H16N2O4S2/c1-2-19-7-6-18-12(15)10-3-4-11-13-20(16,17)8-5-14(11)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyQGFYWRDZCGXBGL-UHFFFAOYSA-N
XLogP0.78
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (CID 47348327) is 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is CCSCCOC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1.
What is the InChIKey of 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The InChIKey is QGFYWRDZCGXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-2-19-7-6-18-12(15)10-3-4-11-13-20(16,17)8-5-14(11)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is sourced from PubChem (CID 47348327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).