3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

C14H8Cl2F3N3O3S — CID 59623739

IUPAC3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESO=S1(=O)C(c2c(F)ccc(Cl)c2Cl)=C(O)c2nccnc2N1CC(F)F
InChIInChI=1S/C14H8Cl2F3N3O3S/c15-6-1-2-7(17)9(10(6)16)13-12(23)11-14(21-4-3-20-11)22(5-8(18)19)26(13,24)25/h1-4,8,23H,5H2
InChIKeyGCSTWRILITWOPC-UHFFFAOYSA-N
MW426.20 g/mol
LogP3.72
Rot. Bonds3

About 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (PubChem CID 59623739) has the molecular formula C14H8Cl2F3N3O3S and a molecular weight of 426.20 g/mol. Its IUPAC name is 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID59623739
Molecular FormulaC14H8Cl2F3N3O3S
Molecular Weight426.20 g/mol
Exact Mass424.96
IUPAC Name3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESO=S1(=O)C(c2c(F)ccc(Cl)c2Cl)=C(O)c2nccnc2N1CC(F)F
InChIInChI=1S/C14H8Cl2F3N3O3S/c15-6-1-2-7(17)9(10(6)16)13-12(23)11-14(21-4-3-20-11)22(5-8(18)19)26(13,24)25/h1-4,8,23H,5H2
InChIKeyGCSTWRILITWOPC-UHFFFAOYSA-N
XLogP3.72
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The IUPAC name of 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 59623739) is 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is O=S1(=O)C(c2c(F)ccc(Cl)c2Cl)=C(O)c2nccnc2N1CC(F)F.
What is the InChIKey of 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The InChIKey is GCSTWRILITWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N3O3S/c15-6-1-2-7(17)9(10(6)16)13-12(23)11-14(21-4-3-20-11)22(5-8(18)19)26(13,24)25/h1-4,8,23H,5H2.
What are the key properties of 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol has a molecular weight of 426.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is sourced from PubChem (CID 59623739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).