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

C21H19ClF3N3O4S — CID 88901328

IUPAC3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
SMILESC=C(F)c1c(C2=C(O)c3ncccc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1
InChIInChI=1S/C21H19ClF3N3O4S/c1-12(23)18-14(9-13(22)10-16(18)27-5-7-32-8-6-27)21-20(29)19-15(3-2-4-26-19)28(11-17(24)25)33(21,30)31/h2-4,9-10,17,29H,1,5-8,11H2
InChIKeyZPEUXOIFRNMOBN-UHFFFAOYSA-N
MW501.91 g/mol
LogP4.31
Rot. Bonds5

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

3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol (PubChem CID 88901328) has the molecular formula C21H19ClF3N3O4S and a molecular weight of 501.91 g/mol. Its IUPAC name is 3-[5-chloro-2-(1-fluoroethenyl)-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-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
PubChem CID88901328
Molecular FormulaC21H19ClF3N3O4S
Molecular Weight501.91 g/mol
Exact Mass501.07
IUPAC Name3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
SMILESC=C(F)c1c(C2=C(O)c3ncccc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1
InChIInChI=1S/C21H19ClF3N3O4S/c1-12(23)18-14(9-13(22)10-16(18)27-5-7-32-8-6-27)21-20(29)19-15(3-2-4-26-19)28(11-17(24)25)33(21,30)31/h2-4,9-10,17,29H,1,5-8,11H2
InChIKeyZPEUXOIFRNMOBN-UHFFFAOYSA-N
XLogP4.31
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1-fluoroethenyl)-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-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol (CID 88901328) is 3-[5-chloro-2-(1-fluoroethenyl)-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-fluoroethenyl)-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-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol is C=C(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-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
The InChIKey is ZPEUXOIFRNMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4S/c1-12(23)18-14(9-13(22)10-16(18)27-5-7-32-8-6-27)21-20(29)19-15(3-2-4-26-19)28(11-17(24)25)33(21,30)31/h2-4,9-10,17,29H,1,5-8,11H2.
What are the key properties of 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol?
3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol has a molecular weight of 501.91 g/mol, XLogP of 4.31, 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-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol is sourced from PubChem (CID 88901328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).