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

C16H12ClF4N3O3S — CID 163618666

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESCC(F)CN1c2nccnc2C(O)=C(c2cc(C(F)(F)F)ccc2Cl)S1(=O)=O
InChIInChI=1S/C16H12ClF4N3O3S/c1-8(18)7-24-15-12(22-4-5-23-15)13(25)14(28(24,26)27)10-6-9(16(19,20)21)2-3-11(10)17/h2-6,8,25H,7H2,1H3
InChIKeyHMEZTPALIZZVEZ-UHFFFAOYSA-N
MW437.80 g/mol
LogP4.04
Rot. Bonds3

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (PubChem CID 163618666) has the molecular formula C16H12ClF4N3O3S and a molecular weight of 437.80 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID163618666
Molecular FormulaC16H12ClF4N3O3S
Molecular Weight437.80 g/mol
Exact Mass437.02
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESCC(F)CN1c2nccnc2C(O)=C(c2cc(C(F)(F)F)ccc2Cl)S1(=O)=O
InChIInChI=1S/C16H12ClF4N3O3S/c1-8(18)7-24-15-12(22-4-5-23-15)13(25)14(28(24,26)27)10-6-9(16(19,20)21)2-3-11(10)17/h2-6,8,25H,7H2,1H3
InChIKeyHMEZTPALIZZVEZ-UHFFFAOYSA-N
XLogP4.04
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 163618666) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is CC(F)CN1c2nccnc2C(O)=C(c2cc(C(F)(F)F)ccc2Cl)S1(=O)=O.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The InChIKey is HMEZTPALIZZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3O3S/c1-8(18)7-24-15-12(22-4-5-23-15)13(25)14(28(24,26)27)10-6-9(16(19,20)21)2-3-11(10)17/h2-6,8,25H,7H2,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol has a molecular weight of 437.80 g/mol, XLogP of 4.04, 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-fluoropropyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is sourced from PubChem (CID 163618666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).