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Molecule
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
Identifiers
CAS Registry Number
119637-67-1
SMILES
CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
InChI Key
WSYVIAQNTFPTBI-UHFFFAOYSA-N
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
Names and Synonyms
- Moguisteine Common Name
- 3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester Synonym
- 3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester, (±)- Synonym
- Moguisteine Synonym
- BBR 2173 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.41 g/mol | CAS Common Chemistry |
| 339.413 g/mol | RDKit | |
| 339.406 g/mol | chempirical lib | |
| 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 |
| 65.07 Ų | RDKit | |
| LogP | 1.9287 | RDKit |
| Molar Refractivity | 87.69800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 339.114043772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 339.41 g/mol. Edit any field — others recompute live.
