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

C20H17ClF5N3O4S — CID 87379934

IUPAC3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
SMILESO=S1(=O)C(c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)=C(O)c2ncccc2N1CC(F)F
InChIInChI=1S/C20H17ClF5N3O4S/c21-11-8-12(16(20(24,25)26)14(9-11)28-4-6-33-7-5-28)19-18(30)17-13(2-1-3-27-17)29(10-15(22)23)34(19,31)32/h1-3,8-9,15,30H,4-7,10H2
InChIKeyZCOFOPZTUZXRJB-UHFFFAOYSA-N
MW525.88 g/mol
LogP4.39
Rot. Bonds4

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

3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol (PubChem CID 87379934) has the molecular formula C20H17ClF5N3O4S and a molecular weight of 525.88 g/mol. Its IUPAC name is 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
PubChem CID87379934
Molecular FormulaC20H17ClF5N3O4S
Molecular Weight525.88 g/mol
Exact Mass525.05
IUPAC Name3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
SMILESO=S1(=O)C(c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)=C(O)c2ncccc2N1CC(F)F
InChIInChI=1S/C20H17ClF5N3O4S/c21-11-8-12(16(20(24,25)26)14(9-11)28-4-6-33-7-5-28)19-18(30)17-13(2-1-3-27-17)29(10-15(22)23)34(19,31)32/h1-3,8-9,15,30H,4-7,10H2
InChIKeyZCOFOPZTUZXRJB-UHFFFAOYSA-N
XLogP4.39
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-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-dioxopyrido[3,2-c]thiazin-4-ol?
The IUPAC name of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol (CID 87379934) is 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-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-dioxopyrido[3,2-c]thiazin-4-ol?
The canonical SMILES for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol is O=S1(=O)C(c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)=C(O)c2ncccc2N1CC(F)F.
What is the InChIKey of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
The InChIKey is ZCOFOPZTUZXRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N3O4S/c21-11-8-12(16(20(24,25)26)14(9-11)28-4-6-33-7-5-28)19-18(30)17-13(2-1-3-27-17)29(10-15(22)23)34(19,31)32/h1-3,8-9,15,30H,4-7,10H2.
What are the key properties of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol has a molecular weight of 525.88 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-dioxopyrido[3,2-c]thiazin-4-ol is sourced from PubChem (CID 87379934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).