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

C18H15F3N2O6S — CID 19872488

IUPAC2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O)C(=O)O
InChIInChI=1S/C18H15F3N2O6S/c1-10(16(24)25)29-13-7-8-15-14(9-13)22(2)17(26)23(30(15,27)28)12-5-3-11(4-6-12)18(19,20)21/h3-10H,1-2H3,(H,24,25)
InChIKeyFEXHMBILSUKOKA-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.32
Rot. Bonds4

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

2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid (PubChem CID 19872488) has the molecular formula C18H15F3N2O6S and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
PubChem CID19872488
Molecular FormulaC18H15F3N2O6S
Molecular Weight444.39 g/mol
Exact Mass444.06
IUPAC Name2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O)C(=O)O
InChIInChI=1S/C18H15F3N2O6S/c1-10(16(24)25)29-13-7-8-15-14(9-13)22(2)17(26)23(30(15,27)28)12-5-3-11(4-6-12)18(19,20)21/h3-10H,1-2H3,(H,24,25)
InChIKeyFEXHMBILSUKOKA-UHFFFAOYSA-N
XLogP3.32
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-Methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 118134853
2-[3-[4-(4-Propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-5-(trifluoromethyl)phenoxy]acetic acid
CID 134147075
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 18637069
(2R)-2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 18637075
2-[[2-(4-Fluorophenyl)-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 19834897
2-(4-Fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1lambda6,2,4-benzothiadiazin-3-one
CID 19834904
2-(4-trifluoromethylphenyl)-4-methyl-6-isopropoxy-2H-1,2,4-benzothiadiazine-3(4H)-one 1,1-dioxide
CID 19834906
6-Methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-3-one
CID 19872468
Ethyl 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoate
CID 19872489
Ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoate
CID 19872522
Ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]acetate
CID 19872575
ethyl (2R)-2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoate
CID 53687515

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid (CID 19872488) is 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid is CC(Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O)C(=O)O.
What is the InChIKey of 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The InChIKey is FEXHMBILSUKOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6S/c1-10(16(24)25)29-13-7-8-15-14(9-13)22(2)17(26)23(30(15,27)28)12-5-3-11(4-6-12)18(19,20)21/h3-10H,1-2H3,(H,24,25).
What are the key properties of 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid has a molecular weight of 444.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid is sourced from PubChem (CID 19872488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).