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

C19H19FN2O6S — CID 54515761

IUPACethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C19H19FN2O6S/c1-4-27-18(23)12(2)28-15-9-10-17-16(11-15)21(3)19(24)22(29(17,25)26)14-7-5-13(20)6-8-14/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyYMHIFWVXNBRULR-GFCCVEGCSA-N
MW422.43 g/mol
LogP2.92
Rot. Bonds5

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

ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate (PubChem CID 54515761) has the molecular formula C19H19FN2O6S and a molecular weight of 422.43 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate
PubChem CID54515761
Molecular FormulaC19H19FN2O6S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Nameethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C19H19FN2O6S/c1-4-27-18(23)12(2)28-15-9-10-17-16(11-15)21(3)19(24)22(29(17,25)26)14-7-5-13(20)6-8-14/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyYMHIFWVXNBRULR-GFCCVEGCSA-N
XLogP2.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate (CID 54515761) is ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O.
What is the InChIKey of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The InChIKey is YMHIFWVXNBRULR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN2O6S/c1-4-27-18(23)12(2)28-15-9-10-17-16(11-15)21(3)19(24)22(29(17,25)26)14-7-5-13(20)6-8-14/h5-12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate?
ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate has a molecular weight of 422.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]propanoate is sourced from PubChem (CID 54515761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).