Metabolite N-Desmethylrosiglitazone

Name
N-Desmethylrosiglitazone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Y40U7LI0AG
CAS number
Not Available
Weight
Average: 343.4
Monoisotopic: 343.099062115
Chemical Formula
C17H17N3O3S
InChI Key
ZJQTVMXUIGXRMR-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3O3S/c21-16-14(24-17(22)20-16)11-12-4-6-13(7-5-12)23-10-9-19-15-3-1-2-8-18-15/h1-8,14H,9-11H2,(H,18,19)(H,20,21,22)
IUPAC Name
4-hydroxy-5-[(4-{2-[(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one
SMILES
OC1=NC(=O)SC1CC1=CC=C(OCCNC2=CC=CC=N2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pi3-1791000000-07ab51c5d42d874d9852
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0129000000-96e41004a63591bfe5b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1391000000-4f91759b2049e6674d76
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0069000000-12a04653d35225fef69a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-4941000000-9fc885f7a3a3054ba9f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006y-5492000000-faeb0e6acc33a6be0afa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-381e46a30dc422005381
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.0842729
predicted
DarkChem Lite v0.1.0
[M-H]-193.4235729
predicted
DarkChem Lite v0.1.0
[M-H]-171.10353
predicted
DeepCCS 1.0 (2019)
[M+H]+193.6129729
predicted
DarkChem Lite v0.1.0
[M+H]+193.9578729
predicted
DarkChem Lite v0.1.0
[M+H]+173.46153
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.7875729
predicted
DarkChem Lite v0.1.0
[M+Na]+192.9871729
predicted
DarkChem Lite v0.1.0
[M+Na]+179.57878
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060980
ChemSpider
10172795
ChEBI
172565
Predicted Properties
PropertyValueSource
Water Solubility0.0632 mg/mLALOGPS
logP2.54ALOGPS
logP1.15Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.03Chemaxon
pKa (Strongest Basic)6.62Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.81 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity93.88 m3·mol-1Chemaxon
Polarizability35.98 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon