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

C19H16ClF5N4O4S — CID 87384757

IUPAC3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESO=S1(=O)C(c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)=C(O)c2nccnc2N1CC(F)F
InChIInChI=1S/C19H16ClF5N4O4S/c20-10-7-11(14(19(23,24)25)12(8-10)28-3-5-33-6-4-28)17-16(30)15-18(27-2-1-26-15)29(9-13(21)22)34(17,31)32/h1-2,7-8,13,30H,3-6,9H2
InChIKeyZRVHRYJUOGOIIW-UHFFFAOYSA-N
MW526.87 g/mol
LogP3.78
Rot. Bonds4

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

3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (PubChem CID 87384757) has the molecular formula C19H16ClF5N4O4S and a molecular weight of 526.87 g/mol. Its IUPAC name is 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID87384757
Molecular FormulaC19H16ClF5N4O4S
Molecular Weight526.87 g/mol
Exact Mass526.05
IUPAC Name3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESO=S1(=O)C(c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)=C(O)c2nccnc2N1CC(F)F
InChIInChI=1S/C19H16ClF5N4O4S/c20-10-7-11(14(19(23,24)25)12(8-10)28-3-5-33-6-4-28)17-16(30)15-18(27-2-1-26-15)29(9-13(21)22)34(17,31)32/h1-2,7-8,13,30H,3-6,9H2
InChIKeyZRVHRYJUOGOIIW-UHFFFAOYSA-N
XLogP3.78
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The IUPAC name of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 87384757) is 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is O=S1(=O)C(c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)=C(O)c2nccnc2N1CC(F)F.
What is the InChIKey of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The InChIKey is ZRVHRYJUOGOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5N4O4S/c20-10-7-11(14(19(23,24)25)12(8-10)28-3-5-33-6-4-28)17-16(30)15-18(27-2-1-26-15)29(9-13(21)22)34(17,31)32/h1-2,7-8,13,30H,3-6,9H2.
What are the key properties of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol has a molecular weight of 526.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is sourced from PubChem (CID 87384757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).