Back to Search
Moguisteine
CAS: 119637-67-1 | C16H21NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119637-67-1
Molecular Formula:
C16H21NO5S
Molecular Mass:
339.41 g/mol
Names and Synonyms:
Moguisteine
3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester
3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester, (±)-
Moguisteine
BBR 2173
Identifiers:
SMILES:
CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
InChI:
InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.41 g/mol | CAS Common Chemistry |
| 339.413 g/mol | RDKit | |
| 339.114043772 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)N1CCSC1COC=2C=CC=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSYVIAQNTFPTBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Moguisteine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.07000000000001 Ų | RDKit |
| LogP | 1.9287 | RDKit |
| Molar Refractivity | 87.69800000000005 | RDKit |
