[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C21H13F4N3O6S — CID 121248518

About [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 121248518) has the molecular formula C21H13F4N3O6S and a molecular weight of 511.41 g/mol. Its IUPAC name is [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
• PubChem CID: 121248518
• Molecular Formula: C21H13F4N3O6S
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.05
• IUPAC Name: [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
• SMILES: Cn1c(=O)sc2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C21H13F4N3O6S/c1-26-13-6-5-11(7-15(13)35-19(26)31)27-9-14(34-20(32)33)17(29)28(18(27)30)8-10-3-2-4-12(22)16(10)21(23,24)25/h2-7,9H,8H2,1H3,(H,32,33)
• InChIKey: HALDIIJNJNZDTM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?

The IUPAC name of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 121248518) is [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

What is the SMILES notation for [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?

The canonical SMILES for [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is Cn1c(=O)sc2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21.

What is the InChIKey of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?

The InChIKey is HALDIIJNJNZDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O6S/c1-26-13-6-5-11(7-15(13)35-19(26)31)27-9-14(34-20(32)33)17(29)28(18(27)30)8-10-3-2-4-12(22)16(10)21(23,24)25/h2-7,9H,8H2,1H3,(H,32,33).

What are the key properties of [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?

[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 511.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 121248518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).