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

C19H19FN2O4S — CID 57140357

IUPACethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2
InChIInChI=1S/C19H19FN2O4S/c1-4-25-18(23)12(2)26-15-9-10-17-16(11-15)21(3)19(24)22(27-17)14-7-5-13(20)6-8-14/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyLITWIZVPFIFCEB-GFCCVEGCSA-N
MW390.44 g/mol
LogP4.24
Rot. Bonds5

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

ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate (PubChem CID 57140357) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate
PubChem CID57140357
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Nameethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2
InChIInChI=1S/C19H19FN2O4S/c1-4-25-18(23)12(2)26-15-9-10-17-16(11-15)21(3)19(24)22(27-17)14-7-5-13(20)6-8-14/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyLITWIZVPFIFCEB-GFCCVEGCSA-N
XLogP4.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate (CID 57140357) is ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2.
What is the InChIKey of ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate?
The InChIKey is LITWIZVPFIFCEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-4-25-18(23)12(2)26-15-9-10-17-16(11-15)21(3)19(24)22(27-17)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-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate?
ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate has a molecular weight of 390.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoate is sourced from PubChem (CID 57140357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).