(2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate

C20H14N2O4S — CID 2416284

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1
InChIInChI=1S/C20H14N2O4S/c23-19(13-26-20(24)14-6-5-11-21(25)12-14)22-15-7-1-3-9-17(15)27-18-10-4-2-8-16(18)22/h1-12H,13H2
InChIKeyWNJSOMVLUXPXCE-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.31
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2416284) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2416284
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1
InChIInChI=1S/C20H14N2O4S/c23-19(13-26-20(24)14-6-5-11-21(25)12-14)22-15-7-1-3-9-17(15)27-18-10-4-2-8-16(18)22/h1-12H,13H2
InChIKeyWNJSOMVLUXPXCE-UHFFFAOYSA-N
XLogP3.31
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate (CID 2416284) is (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is WNJSOMVLUXPXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-19(13-26-20(24)14-6-5-11-21(25)12-14)22-15-7-1-3-9-17(15)27-18-10-4-2-8-16(18)22/h1-12H,13H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2416284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).