ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate

C20H19F3N2O6S — CID 19872522

IUPACethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C20H19F3N2O6S/c1-4-30-18(26)12(2)31-15-9-10-17-16(11-15)24(3)19(27)25(32(17,28)29)14-7-5-13(6-8-14)20(21,22)23/h5-12H,4H2,1-3H3
InChIKeyBKWVWUMUBXAQPO-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate

ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate (PubChem CID 19872522) has the molecular formula C20H19F3N2O6S and a molecular weight of 472.44 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate
PubChem CID19872522
Molecular FormulaC20H19F3N2O6S
Molecular Weight472.44 g/mol
Exact Mass472.09
IUPAC Nameethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C20H19F3N2O6S/c1-4-30-18(26)12(2)31-15-9-10-17-16(11-15)24(3)19(27)25(32(17,28)29)14-7-5-13(6-8-14)20(21,22)23/h5-12H,4H2,1-3H3
InChIKeyBKWVWUMUBXAQPO-UHFFFAOYSA-N
XLogP3.80
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate (CID 19872522) is ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(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]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The InChIKey is BKWVWUMUBXAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6S/c1-4-30-18(26)12(2)31-15-9-10-17-16(11-15)24(3)19(27)25(32(17,28)29)14-7-5-13(6-8-14)20(21,22)23/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate has a molecular weight of 472.44 g/mol, XLogP of 3.80, 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]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate is sourced from PubChem (CID 19872522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).