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

C17H15FN2O4S — CID 57083299

IUPAC(2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
SMILESC[C@@H](Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2)C(=O)O
InChIInChI=1S/C17H15FN2O4S/c1-10(16(21)22)24-13-7-8-15-14(9-13)19(2)17(23)20(25-15)12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyDDERHYVRRLYCGE-SNVBAGLBSA-N
MW362.38 g/mol
LogP3.76
Rot. Bonds4

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

(2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid (PubChem CID 57083299) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
PubChem CID57083299
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name(2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
SMILESC[C@@H](Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2)C(=O)O
InChIInChI=1S/C17H15FN2O4S/c1-10(16(21)22)24-13-7-8-15-14(9-13)19(2)17(23)20(25-15)12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyDDERHYVRRLYCGE-SNVBAGLBSA-N
XLogP3.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid (CID 57083299) is (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid is C[C@@H](Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
The InChIKey is DDERHYVRRLYCGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-10(16(21)22)24-13-7-8-15-14(9-13)19(2)17(23)20(25-15)12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid?
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid has a molecular weight of 362.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-fluorophenyl)-4-methyl-3-oxo-1,2,4-benzothiadiazin-6-yl]oxy]propanoic acid is sourced from PubChem (CID 57083299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).