[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C20H16N2O4S — CID 2416357

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-19(14-26-20(24)15-10-12-22(25)13-11-15)21-17-8-4-5-9-18(17)27-16-6-2-1-3-7-16/h1-13H,14H2,(H,21,23)
InChIKeyJBGBMNSIDKXEDC-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.27
Rot. Bonds6

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2416357) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2416357
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-19(14-26-20(24)15-10-12-22(25)13-11-15)21-17-8-4-5-9-18(17)27-16-6-2-1-3-7-16/h1-13H,14H2,(H,21,23)
InChIKeyJBGBMNSIDKXEDC-UHFFFAOYSA-N
XLogP3.27
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
[2-(3-Fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407635
[2-(2-Methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834041
[2-(N-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792273
[1-(Benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 24979147
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 24981136
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4664802
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid (2-methoxy-ethylcarbamoyl)-pyridin-4-yl-methyl ester
CID 653849
(2-Anilino-2-oxoethyl) pyridine-4-carboxylate
CID 2087530
(2-Oxo-2-phenothiazin-10-ylethyl) 1-oxidopyridin-1-ium-3-carboxylate
CID 2416284
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2454175
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3337487

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2416357) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is JBGBMNSIDKXEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-19(14-26-20(24)15-10-12-22(25)13-11-15)21-17-8-4-5-9-18(17)27-16-6-2-1-3-7-16/h1-13H,14H2,(H,21,23).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2416357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).