chempirical

(2Z,5Z)-5-(3-Chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(O-tolyl)thiazolidin-4-one

C23H25ClN2O4SCAS 854107-55-4460.97 g/mol

Open in Covalent MOL file
NNOOOHOHClS
AlcoholAlkeneAmideAryl halideEtherLactamSulfide

Properties

Molecular formula
C23H25ClN2O4S
Molar mass
460.97 g/mol
Exact mass
460.1224 Da
logP
4.27Crippen estimate
Polar surface area
82.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
8
Stereocentres
Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

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

Identifiers

CAS number
854107-55-4
SMILES
CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C
InChIKey
LPAUOXUZGSBGDU-ULCCENQXSA-N
InChI
InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1

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Names and synonyms

1 names
  • Ponesimod

Work with (2Z,5Z)-5-(3-Chloro-4-((R)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(O-tolyl)thiazolidin-4-one

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

Similar compounds

(±)-Mephenesin59-47-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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