[3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate

C18H16Cl2FN3O4S — CID 59623738

IUPAC[3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)S(=O)(=O)N(CCF)c2nccnc21
InChIInChI=1S/C18H16Cl2FN3O4S/c1-10(2)18(25)28-15-14-17(23-7-6-22-14)24(8-5-21)29(26,27)16(15)12-4-3-11(19)9-13(12)20/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyCWSTUSZAHSFHOY-UHFFFAOYSA-N
MW460.31 g/mol
LogP3.93
Rot. Bonds5

About [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate

[3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate (PubChem CID 59623738) has the molecular formula C18H16Cl2FN3O4S and a molecular weight of 460.31 g/mol. Its IUPAC name is [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
PubChem CID59623738
Molecular FormulaC18H16Cl2FN3O4S
Molecular Weight460.31 g/mol
Exact Mass459.02
IUPAC Name[3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)S(=O)(=O)N(CCF)c2nccnc21
InChIInChI=1S/C18H16Cl2FN3O4S/c1-10(2)18(25)28-15-14-17(23-7-6-22-14)24(8-5-21)29(26,27)16(15)12-4-3-11(19)9-13(12)20/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyCWSTUSZAHSFHOY-UHFFFAOYSA-N
XLogP3.93
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
The IUPAC name of [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate (CID 59623738) is [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
The canonical SMILES for [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate is CC(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)S(=O)(=O)N(CCF)c2nccnc21.
What is the InChIKey of [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
The InChIKey is CWSTUSZAHSFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O4S/c1-10(2)18(25)28-15-14-17(23-7-6-22-14)24(8-5-21)29(26,27)16(15)12-4-3-11(19)9-13(12)20/h3-4,6-7,9-10H,5,8H2,1-2H3.
What are the key properties of [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
[3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate has a molecular weight of 460.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenyl)-1-(2-fluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 59623738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).