[3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

C17H14ClF2N3O4S — CID 59623756

IUPAC[3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2c(F)ccc(F)c2Cl)S(=O)(=O)Nc2nccnc21
InChIInChI=1S/C17H14ClF2N3O4S/c1-17(2,3)16(24)27-13-12-15(22-7-6-21-12)23-28(25,26)14(13)10-8(19)4-5-9(20)11(10)18/h4-7H,1-3H3,(H,22,23)
InChIKeyCOOSLKWSYOIPLH-UHFFFAOYSA-N
MW429.83 g/mol
LogP3.58
Rot. Bonds2

About [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate

[3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (PubChem CID 59623756) has the molecular formula C17H14ClF2N3O4S and a molecular weight of 429.83 g/mol. Its IUPAC name is [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
PubChem CID59623756
Molecular FormulaC17H14ClF2N3O4S
Molecular Weight429.83 g/mol
Exact Mass429.04
IUPAC Name[3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2c(F)ccc(F)c2Cl)S(=O)(=O)Nc2nccnc21
InChIInChI=1S/C17H14ClF2N3O4S/c1-17(2,3)16(24)27-13-12-15(22-7-6-21-12)23-28(25,26)14(13)10-8(19)4-5-9(20)11(10)18/h4-7H,1-3H3,(H,22,23)
InChIKeyCOOSLKWSYOIPLH-UHFFFAOYSA-N
XLogP3.58
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (CID 59623756) is [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C(c2c(F)ccc(F)c2Cl)S(=O)(=O)Nc2nccnc21.
What is the InChIKey of [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
The InChIKey is COOSLKWSYOIPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O4S/c1-17(2,3)16(24)27-13-12-15(22-7-6-21-12)23-28(25,26)14(13)10-8(19)4-5-9(20)11(10)18/h4-7H,1-3H3,(H,22,23).
What are the key properties of [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?
[3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 429.83 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-3,6-difluorophenyl)-2,2-dioxo-1H-pyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59623756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).