[3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate

C19H18ClF2N3O4S — CID 59623752

IUPAC[3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
SMILESCc1ccc(C2=C(OC(=O)C(C)C)c3nccnc3N(CC(F)F)S2(=O)=O)c(Cl)c1
InChIInChI=1S/C19H18ClF2N3O4S/c1-10(2)19(26)29-16-15-18(24-7-6-23-15)25(9-14(21)22)30(27,28)17(16)12-5-4-11(3)8-13(12)20/h4-8,10,14H,9H2,1-3H3
InChIKeyASIGWGLVVORJOV-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.88
Rot. Bonds5

About [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate

[3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate (PubChem CID 59623752) has the molecular formula C19H18ClF2N3O4S and a molecular weight of 457.89 g/mol. Its IUPAC name is [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
PubChem CID59623752
Molecular FormulaC19H18ClF2N3O4S
Molecular Weight457.89 g/mol
Exact Mass457.07
IUPAC Name[3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
SMILESCc1ccc(C2=C(OC(=O)C(C)C)c3nccnc3N(CC(F)F)S2(=O)=O)c(Cl)c1
InChIInChI=1S/C19H18ClF2N3O4S/c1-10(2)19(26)29-16-15-18(24-7-6-23-15)25(9-14(21)22)30(27,28)17(16)12-5-4-11(3)8-13(12)20/h4-8,10,14H,9H2,1-3H3
InChIKeyASIGWGLVVORJOV-UHFFFAOYSA-N
XLogP3.88
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
The IUPAC name of [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate (CID 59623752) is [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
The canonical SMILES for [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate is Cc1ccc(C2=C(OC(=O)C(C)C)c3nccnc3N(CC(F)F)S2(=O)=O)c(Cl)c1.
What is the InChIKey of [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
The InChIKey is ASIGWGLVVORJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O4S/c1-10(2)19(26)29-16-15-18(24-7-6-23-15)25(9-14(21)22)30(27,28)17(16)12-5-4-11(3)8-13(12)20/h4-8,10,14H,9H2,1-3H3.
What are the key properties of [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate?
[3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate has a molecular weight of 457.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-methylphenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 59623752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).