sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate

C22H25N2NaO5S — CID 173361637

IUPACsodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)OCCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C22H24N2O5S.Na.H/c1-24(22(27)29-13-11-16-5-3-2-4-6-16)12-14-28-18-9-7-17(8-10-18)15-19-20(25)23-21(26)30-19;;/h2-10,19H,11-15H2,1H3,(H,23,25,26);;/q;+1;-1
InChIKeyRQTPXESHEOHWIN-UHFFFAOYSA-N
MW452.51 g/mol
LogP0.39
Rot. Bonds9

About sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate

sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 173361637) has the molecular formula C22H25N2NaO5S and a molecular weight of 452.51 g/mol. Its IUPAC name is sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namesodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate
PubChem CID173361637
Molecular FormulaC22H25N2NaO5S
Molecular Weight452.51 g/mol
Exact Mass452.14
IUPAC Namesodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)OCCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C22H24N2O5S.Na.H/c1-24(22(27)29-13-11-16-5-3-2-4-6-16)12-14-28-18-9-7-17(8-10-18)15-19-20(25)23-21(26)30-19;;/h2-10,19H,11-15H2,1H3,(H,23,25,26);;/q;+1;-1
InChIKeyRQTPXESHEOHWIN-UHFFFAOYSA-N
XLogP0.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
(5R)-5-[[4-[2-[methyl-(5-phenylmethoxy-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 95162135
(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-(1-oxidopyridin-1-ium-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 44628740
5-[[4-[2-[1H-indol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260486
5-[[4-[2-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411588
5-[[4-(N-methylanilino)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173159827
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
CID 171990495
CID 171990495
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499
but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;propanedioic acid
CID 173120010

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate (CID 173361637) is sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)OCCc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is RQTPXESHEOHWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S.Na.H/c1-24(22(27)29-13-11-16-5-3-2-4-6-16)12-14-28-18-9-7-17(8-10-18)15-19-20(25)23-21(26)30-19;;/h2-10,19H,11-15H2,1H3,(H,23,25,26);;/q;+1;-1.
What are the key properties of sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate?
sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 452.51 g/mol, XLogP of 0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 173361637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).