Moguisteine

C16H21NO5SCAS 119637-67-1339.41 g/mol

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AmideEsterEtherSulfide

Properties

Molecular formula
C16H21NO5S
Molar mass
339.41 g/mol
Exact mass
339.1140 Da
logP
1.93Crippen estimate
Polar surface area
65.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
119637-67-1
SMILES
CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
InChIKey
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.83 (m, J = 7.7, 1.6 Hz, 1H), 6.83 (m, J = 7.7, 1.6 Hz, 1H), 6.79 (m, J = 7.7, 1.6 Hz, 1H), 6.79 (m, J = 7.7, 1.6 Hz, 1H), 5.22 (t, J = 7.0 Hz, 1H), 4.68 (d, J = 7.0 Hz, 2H), 4.08 (q, J = 7.0 Hz, 2H), 3.83 (t, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.27 (s, 2H), 3.22 (t, J = 7.0 Hz, 2H), 1.26 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.9, 166.1, 145.4, 145.4, 121.7, 121.7, 115.0, 115.0, 80.9, 62.0, 60.8, 56.0, 49.0, 42.3, 28.3, 13.6.
[M + H]+
[M + H]+ Calcd for C16H22NO5S 340.1213
[M + Na]+
[M + Na]+ Calcd for C16H21NNaO5S 362.1033
[M − H]−
[M − H]− Calcd for C16H20NO5S 338.1068
Elemental analysis
Anal. Calcd for C16H21NO5S: C, 56.62; H, 6.24; N, 4.13; S, 9.45.

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Names and synonyms

3 names
  • 3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester
  • 3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester, (±)-
  • BBR 2173

Work with Moguisteine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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