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

C21H20ClF4N3O4S — CID 162589640

IUPAC3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
SMILESCC(F)(F)c1c(C2=C(O)c3ncccc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1
InChIInChI=1S/C21H20ClF4N3O4S/c1-21(25,26)17-13(9-12(22)10-15(17)28-5-7-33-8-6-28)20-19(30)18-14(3-2-4-27-18)29(11-16(23)24)34(20,31)32/h2-4,9-10,16,30H,5-8,11H2,1H3
InChIKeyZPMOCXSYXMIUAW-UHFFFAOYSA-N
MW521.92 g/mol
LogP4.48
Rot. Bonds5

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

3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol (PubChem CID 162589640) has the molecular formula C21H20ClF4N3O4S and a molecular weight of 521.92 g/mol. Its IUPAC name is 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
PubChem CID162589640
Molecular FormulaC21H20ClF4N3O4S
Molecular Weight521.92 g/mol
Exact Mass521.08
IUPAC Name3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
SMILESCC(F)(F)c1c(C2=C(O)c3ncccc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1
InChIInChI=1S/C21H20ClF4N3O4S/c1-21(25,26)17-13(9-12(22)10-15(17)28-5-7-33-8-6-28)20-19(30)18-14(3-2-4-27-18)29(11-16(23)24)34(20,31)32/h2-4,9-10,16,30H,5-8,11H2,1H3
InChIKeyZPMOCXSYXMIUAW-UHFFFAOYSA-N
XLogP4.48
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.92
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol with MolForge

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Related Compounds

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
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
CID 87380038
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
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 88901328
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
CID 88901375
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 88903877
N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456804
N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456823
N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456826
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-4-hydroxy-1,5-naphthyridin-2-one
CID 123391344
7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol
CID 129086895
7-[4-Chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol
CID 129086900

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
The IUPAC name of 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol (CID 162589640) is 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol.
What is the SMILES notation for 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
The canonical SMILES for 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol is CC(F)(F)c1c(C2=C(O)c3ncccc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1.
What is the InChIKey of 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
The InChIKey is ZPMOCXSYXMIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O4S/c1-21(25,26)17-13(9-12(22)10-15(17)28-5-7-33-8-6-28)20-19(30)18-14(3-2-4-27-18)29(11-16(23)24)34(20,31)32/h2-4,9-10,16,30H,5-8,11H2,1H3.
What are the key properties of 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol has a molecular weight of 521.92 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol is sourced from PubChem (CID 162589640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).