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

C15H9ClF5N3O4S — CID 59623760

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol
SMILESO=S1(=O)C(c2cc(C(F)(F)F)ccc2Cl)=C(O)c2c(ncc[n+]2[O-])N1CC(F)F
InChIInChI=1S/C15H9ClF5N3O4S/c16-9-2-1-7(15(19,20)21)5-8(9)13-12(25)11-14(22-3-4-23(11)26)24(6-10(17)18)29(13,27)28/h1-5,10,25H,6H2
InChIKeyDYJQBAOTYAZQBQ-UHFFFAOYSA-N
MW457.76 g/mol
LogP3.19
Rot. Bonds3

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol (PubChem CID 59623760) has the molecular formula C15H9ClF5N3O4S and a molecular weight of 457.76 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol
PubChem CID59623760
Molecular FormulaC15H9ClF5N3O4S
Molecular Weight457.76 g/mol
Exact Mass456.99
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol
SMILESO=S1(=O)C(c2cc(C(F)(F)F)ccc2Cl)=C(O)c2c(ncc[n+]2[O-])N1CC(F)F
InChIInChI=1S/C15H9ClF5N3O4S/c16-9-2-1-7(15(19,20)21)5-8(9)13-12(25)11-14(22-3-4-23(11)26)24(6-10(17)18)29(13,27)28/h1-5,10,25H,6H2
InChIKeyDYJQBAOTYAZQBQ-UHFFFAOYSA-N
XLogP3.19
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol?
The IUPAC name of 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) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol is O=S1(=O)C(c2cc(C(F)(F)F)ccc2Cl)=C(O)c2c(ncc[n+]2[O-])N1CC(F)F.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol?
The InChIKey is DYJQBAOTYAZQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5N3O4S/c16-9-2-1-7(15(19,20)21)5-8(9)13-12(25)11-14(22-3-4-23(11)26)24(6-10(17)18)29(13,27)28/h1-5,10,25H,6H2.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol has a molecular weight of 457.76 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol is sourced from PubChem (CID 59623760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).