5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C18H19N3O4S — CID 44628740

IUPAC5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc[n+]1[O-]
InChIInChI=1S/C18H19N3O4S/c1-20(16-4-2-3-9-21(16)24)10-11-25-14-7-5-13(6-8-14)12-15-17(22)19-18(23)26-15/h2-9,15H,10-12H2,1H3,(H,19,22,23)
InChIKeyUHAKNEGTNDMZIS-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.73
Rot. Bonds7

About 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 44628740) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID44628740
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc[n+]1[O-]
InChIInChI=1S/C18H19N3O4S/c1-20(16-4-2-3-9-21(16)24)10-11-25-14-7-5-13(6-8-14)12-15-17(22)19-18(23)26-15/h2-9,15H,10-12H2,1H3,(H,19,22,23)
InChIKeyUHAKNEGTNDMZIS-UHFFFAOYSA-N
XLogP1.73
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 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

5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260486
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
CID 171990495
CID 171990495
(5R)-5-[[4-[2-[methyl-(5-phenylmethoxy-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 95162135
5-[[4-[2-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411588
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499
5-[[4-[2-[methyl-(6-phenylsulfanylpyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10238667
5-[[4-[2-[methyl-(4-phenylsulfanyl-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10217227
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate
CID 173361637
5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260481

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 44628740) is 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc[n+]1[O-].
What is the InChIKey of 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UHAKNEGTNDMZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-20(16-4-2-3-9-21(16)24)10-11-25-14-7-5-13(6-8-14)12-15-17(22)19-18(23)26-15/h2-9,15H,10-12H2,1H3,(H,19,22,23).
What are the key properties of 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 373.43 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44628740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).