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

C25H20Cl2F3N3O4S — CID 59623762

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

[3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate (PubChem CID 59623762) has the molecular formula C25H20Cl2F3N3O4S and a molecular weight of 586.42 g/mol. Its IUPAC name is [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
• PubChem CID: 59623762
• Molecular Formula: C25H20Cl2F3N3O4S
• Molecular Weight: 586.42 g/mol
• Exact Mass: 585.05
• IUPAC Name: [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1=C(c2c(F)ccc(-c3cccc(Cl)c3)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
• InChI: InChI=1S/C25H20Cl2F3N3O4S/c1-25(2,3)24(34)37-21-20-23(32-10-9-31-20)33(12-17(29)30)38(35,36)22(21)18-16(28)8-7-15(19(18)27)13-5-4-6-14(26)11-13/h4-11,17H,12H2,1-3H3
• InChIKey: AFCMCSXQUWNIKK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 89.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

The IUPAC name of [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) is [3-[2-chloro-3-(3-chlorophenyl)-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-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[2-chloro-3-(3-chlorophenyl)-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(-c3cccc(Cl)c3)c2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21.

What is the InChIKey of [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

The InChIKey is AFCMCSXQUWNIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O4S/c1-25(2,3)24(34)37-21-20-23(32-10-9-31-20)33(12-17(29)30)38(35,36)22(21)18-16(28)8-7-15(19(18)27)13-5-4-6-14(26)11-13/h4-11,17H,12H2,1-3H3.

What are the key properties of [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate?

[3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 586.42 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-3-(3-chlorophenyl)-6-fluorophenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59623762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).