ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

C15H17F3N2O4S — CID 42628006

IUPACethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4S/c1-3-20-9-12(14(21)24-4-2)13(19-25(20,22)23)10-5-7-11(8-6-10)15(16,17)18/h5-9,13,19H,3-4H2,1-2H3
InChIKeyMLNYTMJOORMWDW-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.36
Rot. Bonds4

About ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628006) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628006
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Nameethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4S/c1-3-20-9-12(14(21)24-4-2)13(19-25(20,22)23)10-5-7-11(8-6-10)15(16,17)18/h5-9,13,19H,3-4H2,1-2H3
InChIKeyMLNYTMJOORMWDW-UHFFFAOYSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (CID 42628006) is ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is MLNYTMJOORMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-3-20-9-12(14(21)24-4-2)13(19-25(20,22)23)10-5-7-11(8-6-10)15(16,17)18/h5-9,13,19H,3-4H2,1-2H3.
What are the key properties of ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 378.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).