[3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

C19H16BrClF3N3O4S — CID 59623742

IUPAC[3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2c(F)ccc(Br)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C19H16BrClF3N3O4S/c1-19(2,3)18(28)31-15-14-17(26-7-6-25-14)27(8-11(23)24)32(29,30)16(15)12-10(22)5-4-9(20)13(12)21/h4-7,11H,8H2,1-3H3
InChIKeyIBGSBIOGZXNCFZ-UHFFFAOYSA-N
MW554.77 g/mol
LogP4.86
Rot. Bonds4

About [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

[3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (PubChem CID 59623742) has the molecular formula C19H16BrClF3N3O4S and a molecular weight of 554.77 g/mol. Its IUPAC name is [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
PubChem CID59623742
Molecular FormulaC19H16BrClF3N3O4S
Molecular Weight554.77 g/mol
Exact Mass552.97
IUPAC Name[3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2c(F)ccc(Br)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C19H16BrClF3N3O4S/c1-19(2,3)18(28)31-15-14-17(26-7-6-25-14)27(8-11(23)24)32(29,30)16(15)12-10(22)5-4-9(20)13(12)21/h4-7,11H,8H2,1-3H3
InChIKeyIBGSBIOGZXNCFZ-UHFFFAOYSA-N
XLogP4.86
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623725
Isobutyric acid 3-(2,4-dichloro-phenyl)-1-(2-fluoroethyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623738
[3-(2,4-Dichlorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623748
Isobutyric acid 3-(2-chloro-4-methyl-phenyl)-1-(2,2-difluoro-ethyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623752
[3-(2,3-Dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623755
2,2-Dimethyl-propionic acid-3-(2-chloro-3,6-difluoro-phenyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-yl ester
CID 59623756
[3-[2-Chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
CID 59623762
Methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 66639647
Methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639697
Isobutyric acid 7-(3-bromo-2-chloro-6-fluoro-phenyl)-6,6-dioxo-5,6-dihydro-6-thia-1,4-diaza-naphthalen-8-yl ester
CID 66789287
[7-(3-bromo-2-chloro-6-fluorophenyl)-5-fluoro-6,6-dioxo-5H-thiopyrano[3,4-b]pyrazin-8-yl] 2-methylpropanoate
CID 66789596
Methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086663

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (CID 59623742) is [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C(c2c(F)ccc(Br)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21.
What is the InChIKey of [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The InChIKey is IBGSBIOGZXNCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClF3N3O4S/c1-19(2,3)18(28)31-15-14-17(26-7-6-25-14)27(8-11(23)24)32(29,30)16(15)12-10(22)5-4-9(20)13(12)21/h4-7,11H,8H2,1-3H3.
What are the key properties of [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
[3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 554.77 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-2-chloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59623742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).