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

C17H15FN2O6S — CID 19834897

IUPAC2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O)C(=O)O
InChIInChI=1S/C17H15FN2O6S/c1-10(16(21)22)26-13-7-8-15-14(9-13)19(2)17(23)20(27(15,24)25)12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H,21,22)
InChIKeyKKJZEFUBNSBVLV-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.44
Rot. Bonds4

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

2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid (PubChem CID 19834897) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
PubChem CID19834897
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O)C(=O)O
InChIInChI=1S/C17H15FN2O6S/c1-10(16(21)22)26-13-7-8-15-14(9-13)19(2)17(23)20(27(15,24)25)12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H,21,22)
InChIKeyKKJZEFUBNSBVLV-UHFFFAOYSA-N
XLogP2.44
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid (CID 19834897) is 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid is CC(Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O)C(=O)O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The InChIKey is KKJZEFUBNSBVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c1-10(16(21)22)26-13-7-8-15-14(9-13)19(2)17(23)20(27(15,24)25)12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H,21,22).
What are the key properties of 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid has a molecular weight of 394.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid is sourced from PubChem (CID 19834897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).