ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate

C21H22F3N5O5S — CID 142379324

IUPACethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(/C(F)=C/c2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H22F3N5O5S/c1-4-33-18(30)10-34-17-9-26-16(8-27-17)14(22)6-12-5-13(19(24)15(23)7-12)21(2)11-35(31,32)29(3)20(25)28-21/h5-9H,4,10-11H2,1-3H3,(H2,25,28)/b14-6-/t21-/m0/s1
InChIKeyBGOOUINKRUJXDU-XLPSYMGOSA-N
MW513.50 g/mol
LogP1.97
Rot. Bonds7

About ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate

ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate (PubChem CID 142379324) has the molecular formula C21H22F3N5O5S and a molecular weight of 513.50 g/mol. Its IUPAC name is ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
PubChem CID142379324
Molecular FormulaC21H22F3N5O5S
Molecular Weight513.50 g/mol
Exact Mass513.13
IUPAC Nameethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(/C(F)=C/c2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H22F3N5O5S/c1-4-33-18(30)10-34-17-9-26-16(8-27-17)14(22)6-12-5-13(19(24)15(23)7-12)21(2)11-35(31,32)29(3)20(25)28-21/h5-9H,4,10-11H2,1-3H3,(H2,25,28)/b14-6-/t21-/m0/s1
InChIKeyBGOOUINKRUJXDU-XLPSYMGOSA-N
XLogP1.97
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
CID 155003854
(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125911
5-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126112
(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126298
4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
CID 135125373
(5R)-5-[5-[(Z)-2-(3-chloro-5-methyl-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159908012
dicesium;(5R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;hydride;(5-methyl-1,2,4-oxadiazol-3-yl)methanol;oxido formate
CID 159942062
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
CID 135125921
(5R)-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126437
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833
(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125777
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate (CID 142379324) is ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate is CCOC(=O)COc1cnc(/C(F)=C/c2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1.
What is the InChIKey of ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
The InChIKey is BGOOUINKRUJXDU-XLPSYMGOSA-N. The full InChI is InChI=1S/C21H22F3N5O5S/c1-4-33-18(30)10-34-17-9-26-16(8-27-17)14(22)6-12-5-13(19(24)15(23)7-12)21(2)11-35(31,32)29(3)20(25)28-21/h5-9H,4,10-11H2,1-3H3,(H2,25,28)/b14-6-/t21-/m0/s1.
What are the key properties of ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate?
ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate has a molecular weight of 513.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate is sourced from PubChem (CID 142379324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).