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

C15H11ClF3N3O3S — CID 59623730

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESCCN1c2nccnc2C(O)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C15H11ClF3N3O3S/c1-2-22-14-11(20-5-6-21-14)12(23)13(26(22,24)25)9-4-3-8(16)7-10(9)15(17,18)19/h3-7,23H,2H2,1H3
InChIKeyANYLYHJOHBKOLG-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.70
Rot. Bonds2

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-ol (PubChem CID 59623730) has the molecular formula C15H11ClF3N3O3S and a molecular weight of 405.79 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID59623730
Molecular FormulaC15H11ClF3N3O3S
Molecular Weight405.79 g/mol
Exact Mass405.02
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESCCN1c2nccnc2C(O)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C15H11ClF3N3O3S/c1-2-22-14-11(20-5-6-21-14)12(23)13(26(22,24)25)9-4-3-8(16)7-10(9)15(17,18)19/h3-7,23H,2H2,1H3
InChIKeyANYLYHJOHBKOLG-UHFFFAOYSA-N
XLogP3.70
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623731
3-(2,3-Dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623739
3-(2-Chloro-3,6-difluoro-phenyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-ol
CID 59623744
1-(2,2-Difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623746
3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol
CID 59623760
[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate
CID 59623761
[3-[4-Chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate
CID 59623763
3-(2,4-Dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide
CID 59623766
7-(5-Chloro-2-trifluoromethyl-phenyl)-6,6-dioxo-5,6-dihydro-6-thia-1,4-diaza-naphthalen-8-ol
CID 66789217
3-[2-Chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 87086584
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 88903877
[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate
CID 89186569

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?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 59623730) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is CCN1c2nccnc2C(O)=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?
The InChIKey is ANYLYHJOHBKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O3S/c1-2-22-14-11(20-5-6-21-14)12(23)13(26(22,24)25)9-4-3-8(16)7-10(9)15(17,18)19/h3-7,23H,2H2,1H3.
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-ol has a molecular weight of 405.79 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 59623730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).