Metabolite Tedizolid sulphate

Name
Tedizolid sulphate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 432.39
Monoisotopic: 432.066314039
Chemical Formula
C17H13FN6O5S
InChI Key
JZUMGOSAWYWHDL-GFCCVEGCSA-L
InChI
InChI=1S/C17H15FN6O5S/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(29-17(24)25)9-30(26,27)28/h2-7,9,12H,8H2,1H3,(H2,26,27,28)/p-2/t12-/m1/s1
IUPAC Name
{[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methylidene}(oxo)-lambda6-sulfanebis(olate)
SMILES
CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1C[C@@H](OC1=O)C=S([O-])([O-])=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.90898
predicted
DeepCCS 1.0 (2019)
[M+H]+188.30492
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.32437
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.4 mg/mLALOGPS
logP1.09ALOGPS
logP2.44Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.7Chemaxon
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area149.22 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity122.7 m3·mol-1Chemaxon
Polarizability40.61 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon