1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

C16H12F5N3O3S — CID 59623746

IUPAC1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESCc1ccc(C(F)(F)F)c(C2=C(O)c3nccnc3N(CC(F)F)S2(=O)=O)c1
InChIInChI=1S/C16H12F5N3O3S/c1-8-2-3-10(16(19,20)21)9(6-8)14-13(25)12-15(23-5-4-22-12)24(7-11(17)18)28(14,26)27/h2-6,11,25H,7H2,1H3
InChIKeyYBZSQMQTCXZPMX-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.60
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (PubChem CID 59623746) has the molecular formula C16H12F5N3O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID59623746
Molecular FormulaC16H12F5N3O3S
Molecular Weight421.35 g/mol
Exact Mass421.05
IUPAC Name1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESCc1ccc(C(F)(F)F)c(C2=C(O)c3nccnc3N(CC(F)F)S2(=O)=O)c1
InChIInChI=1S/C16H12F5N3O3S/c1-8-2-3-10(16(19,20)21)9(6-8)14-13(25)12-15(23-5-4-22-12)24(7-11(17)18)28(14,26)27/h2-6,11,25H,7H2,1H3
InChIKeyYBZSQMQTCXZPMX-UHFFFAOYSA-N
XLogP3.60
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 59623746) is 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is Cc1ccc(C(F)(F)F)c(C2=C(O)c3nccnc3N(CC(F)F)S2(=O)=O)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The InChIKey is YBZSQMQTCXZPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O3S/c1-8-2-3-10(16(19,20)21)9(6-8)14-13(25)12-15(23-5-4-22-12)24(7-11(17)18)28(14,26)27/h2-6,11,25H,7H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol has a molecular weight of 421.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is sourced from PubChem (CID 59623746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).