Metabolite 5'-carboxy meloxicam

Name
5'-carboxy meloxicam
Description
Not Available
Structure
Synonyms
Not Available
UNII
K6A5OL7FWW
CAS number
Not Available
Weight
Average: 381.384
Monoisotopic: 381.008926479
Chemical Formula
C14H11N3O6S2
InChI Key
MTQQFYLGAZXHTB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)
IUPAC Name
2-{[hydroxy(4-hydroxy-2-methyl-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)methylidene]amino}-1,3-thiazole-5-carboxylic acid
SMILES
CN1C(C(O)=NC2=NC=C(S2)C(O)=O)=C(O)C2=CC=CC=C2S1(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-02t9-2932000000-a7f0bc66589a977f5c96
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0079000000-95d61885d322fea22cf3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0493000000-ab28e4ab5e50088cb67e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0709000000-2bbbd878159d1cd7167a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0963000000-287f57d908f88dc9811b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0931000000-802e29d3b2674d873ad8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2910000000-e547b7ae1a678536c03f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.4765799
predicted
DarkChem Lite v0.1.0
[M-H]-188.4996799
predicted
DarkChem Lite v0.1.0
[M-H]-174.89331
predicted
DeepCCS 1.0 (2019)
[M+H]+190.3352799
predicted
DarkChem Lite v0.1.0
[M+H]+189.6969799
predicted
DarkChem Lite v0.1.0
[M+H]+177.25133
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.5763799
predicted
DarkChem Lite v0.1.0
[M+Na]+189.5328799
predicted
DarkChem Lite v0.1.0
[M+Na]+183.92824
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060779
ChemSpider
21896619
ChEBI
169676
ZINC
ZINC000022054044
Predicted Properties
PropertyValueSource
Water Solubility0.127 mg/mLALOGPS
logP0.89ALOGPS
logP1.47Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.38Chemaxon
pKa (Strongest Basic)-0.13Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area140.39 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity91.36 m3·mol-1Chemaxon
Polarizability35.59 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon