ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C17H21N3O5S — CID 91906645

IUPACethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(CC(=O)Nc2ccccc2CC)S(=O)(=O)N=C1C
InChIInChI=1S/C17H21N3O5S/c1-4-13-8-6-7-9-15(13)18-16(21)11-20-10-14(17(22)25-5-2)12(3)19-26(20,23)24/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKeyYFDUEDIABDACMG-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.66
Rot. Bonds6

About ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91906645) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91906645
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Nameethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(CC(=O)Nc2ccccc2CC)S(=O)(=O)N=C1C
InChIInChI=1S/C17H21N3O5S/c1-4-13-8-6-7-9-15(13)18-16(21)11-20-10-14(17(22)25-5-2)12(3)19-26(20,23)24/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKeyYFDUEDIABDACMG-UHFFFAOYSA-N
XLogP1.66
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91906645) is ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(CC(=O)Nc2ccccc2CC)S(=O)(=O)N=C1C.
What is the InChIKey of ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is YFDUEDIABDACMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-13-8-6-7-9-15(13)18-16(21)11-20-10-14(17(22)25-5-2)12(3)19-26(20,23)24/h6-10H,4-5,11H2,1-3H3,(H,18,21).
What are the key properties of ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethylanilino)-2-oxoethyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91906645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).