ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate

C19H17F3N2O6S — CID 19872575

About ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate

ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate (PubChem CID 19872575) has the molecular formula C19H17F3N2O6S and a molecular weight of 458.41 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate
• PubChem CID: 19872575
• Molecular Formula: C19H17F3N2O6S
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.08
• IUPAC Name: ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate
• SMILES: CCOC(=O)COc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
• InChI: InChI=1S/C19H17F3N2O6S/c1-3-29-17(25)11-30-14-8-9-16-15(10-14)23(2)18(26)24(31(16,27)28)13-6-4-12(5-7-13)19(20,21)22/h4-10H,3,11H2,1-2H3
• InChIKey: JECASJCASBGCFU-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate (CID 19872575) is ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O.

What is the InChIKey of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate?

The InChIKey is JECASJCASBGCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O6S/c1-3-29-17(25)11-30-14-8-9-16-15(10-14)23(2)18(26)24(31(16,27)28)13-6-4-12(5-7-13)19(20,21)22/h4-10H,3,11H2,1-2H3.

What are the key properties of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate?

ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate has a molecular weight of 458.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate is sourced from PubChem (CID 19872575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).