3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane

C32H25Cl2F9N6O8S3 — CID 160512930

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane
SMILESC.CCN1c2nccnc2C(O)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O.CCN1c2nccnc2C(OS(=O)(=O)C(F)(F)F)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C16H10ClF6N3O5S2.C15H11ClF3N3O3S.CH4/c1-2-26-14-11(24-5-6-25-14)12(31-33(29,30)16(21,22)23)13(32(26,27)28)9-4-3-8(17)7-10(9)15(18,19)20;1-2-22-14-11(20-5-6-21-14)12(23)13(26(22,24)25)9-4-3-8(16)7-10(9)15(17,18)19;/h3-7H,2H2,1H3;3-7,23H,2H2,1H3;1H4
InChIKeyQTGXZWIHIZNYFG-UHFFFAOYSA-N
MW959.67 g/mol
LogP8.35
Rot. Bonds6

About 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane

3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane (PubChem CID 160512930) has the molecular formula C32H25Cl2F9N6O8S3 and a molecular weight of 959.67 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane
PubChem CID160512930
Molecular FormulaC32H25Cl2F9N6O8S3
Molecular Weight959.67 g/mol
Exact Mass958.01
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane
SMILESC.CCN1c2nccnc2C(O)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O.CCN1c2nccnc2C(OS(=O)(=O)C(F)(F)F)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C16H10ClF6N3O5S2.C15H11ClF3N3O3S.CH4/c1-2-26-14-11(24-5-6-25-14)12(31-33(29,30)16(21,22)23)13(32(26,27)28)9-4-3-8(17)7-10(9)15(18,19)20;1-2-22-14-11(20-5-6-21-14)12(23)13(26(22,24)25)9-4-3-8(16)7-10(9)15(17,18)19;/h3-7H,2H2,1H3;3-7,23H,2H2,1H3;1H4
InChIKeyQTGXZWIHIZNYFG-UHFFFAOYSA-N
XLogP8.35
TPSA189.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.67
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane (CID 160512930) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane is C.CCN1c2nccnc2C(O)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O.CCN1c2nccnc2C(OS(=O)(=O)C(F)(F)F)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane?
The InChIKey is QTGXZWIHIZNYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N3O5S2.C15H11ClF3N3O3S.CH4/c1-2-26-14-11(24-5-6-25-14)12(31-33(29,30)16(21,22)23)13(32(26,27)28)9-4-3-8(17)7-10(9)15(18,19)20;1-2-22-14-11(20-5-6-21-14)12(23)13(26(22,24)25)9-4-3-8(16)7-10(9)15(17,18)19;/h3-7H,2H2,1H3;3-7,23H,2H2,1H3;1H4.
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane?
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane has a molecular weight of 959.67 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane is sourced from PubChem (CID 160512930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).