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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-05-27 17:38:16 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240364
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole
Description5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole is one of the two major metabolites of tizanidine (PMID: 9929503 , 19961320 ). Tizanidine (trade names Zanaflex, Sirdalud) is a drug that is used as a muscle relaxant. It is a centrally acting α2 adrenergic agonist. It is used to treat the spasms, cramping, and tightness of muscles caused by medical problems such as multiple sclerosis, spastic diplegia, back pain, or certain other injuries to the spine or central nervous system. It is also prescribed off-label for migraine headaches, as a sleep aid, and as an anticonvulsant (Wikipedia).
Structure
Data?1565286254
Synonyms
ValueSource
DS 201-341HMDB
N-(5-Chloro-2,1,3-benzothiadiazol-4-yl)guanidineHMDB
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazoleHMDB
Chemical FormulaC7H6ClN5S
Average Molecular Weight227.67
Monoisotopic Molecular Weight227.0032441
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine
Traditional NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine
CAS Registry Number125292-37-7
SMILES
NC(=N)NC1=C(Cl)C=CC2=NSN=C12
InChI Identifier
InChI=1S/C7H6ClN5S/c8-3-1-2-4-6(13-14-12-4)5(3)11-7(9)10/h1-2H,(H4,9,10,11)
InChI KeySAPSJZRZNCXXTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiadiazoles
Sub ClassNot Available
Direct ParentBenzothiadiazoles
Alternative Parents
Substituents
  • 2,1,3-benzothiadiazole
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Heteroaromatic compound
  • Azole
  • Thiadiazole
  • Guanidine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.35ALOGPS
logP1.69ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)8.35ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.48 m³·mol⁻¹ChemAxon
Polarizability20.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-178.14930932474
DeepCCS[M+Na]+153.68730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazoleNC(=N)NC1=C(Cl)C=CC2=NSN=C123278.7Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazoleNC(=N)NC1=C(Cl)C=CC2=NSN=C122209.4Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazoleNC(=N)NC1=C(Cl)C=CC2=NSN=C122203.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #1C[Si](C)(C)NC(=N)NC1=C(Cl)C=CC2=NSN=C122582.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #1C[Si](C)(C)NC(=N)NC1=C(Cl)C=CC2=NSN=C122343.6Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #1C[Si](C)(C)NC(=N)NC1=C(Cl)C=CC2=NSN=C124255.2Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #2C[Si](C)(C)N=C(N)NC1=C(Cl)C=CC2=NSN=C122426.7Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #2C[Si](C)(C)N=C(N)NC1=C(Cl)C=CC2=NSN=C122306.2Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #2C[Si](C)(C)N=C(N)NC1=C(Cl)C=CC2=NSN=C124121.0Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #3C[Si](C)(C)N(C(=N)N)C1=C(Cl)C=CC2=NSN=C122420.0Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #3C[Si](C)(C)N(C(=N)N)C1=C(Cl)C=CC2=NSN=C122348.8Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TMS,isomer #3C[Si](C)(C)N(C(=N)N)C1=C(Cl)C=CC2=NSN=C124057.6Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #1C[Si](C)(C)N(C(=N)NC1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2488.0Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #1C[Si](C)(C)N(C(=N)NC1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2490.0Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #1C[Si](C)(C)N(C(=N)NC1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C3944.9Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #2C[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N[Si](C)(C)C2487.0Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #2C[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N[Si](C)(C)C2326.7Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #2C[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N[Si](C)(C)C4035.9Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #3C[Si](C)(C)NC(=N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2481.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #3C[Si](C)(C)NC(=N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2455.5Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #3C[Si](C)(C)NC(=N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C3673.9Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #4C[Si](C)(C)N=C(N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2395.0Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #4C[Si](C)(C)N=C(N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2328.8Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TMS,isomer #4C[Si](C)(C)N=C(N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C3786.8Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #1C[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N([Si](C)(C)C)[Si](C)(C)C2470.5Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #1C[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N([Si](C)(C)C)[Si](C)(C)C2436.1Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #1C[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N([Si](C)(C)C)[Si](C)(C)C3671.3Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #2C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=C(Cl)C=CC2=NSN=C122423.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #2C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=C(Cl)C=CC2=NSN=C122580.1Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #2C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=C(Cl)C=CC2=NSN=C123390.0Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2428.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C2295.8Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C3341.6Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,4TMS,isomer #1C[Si](C)(C)N=C(N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2485.5Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,4TMS,isomer #1C[Si](C)(C)N=C(N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2487.3Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,4TMS,isomer #1C[Si](C)(C)N=C(N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2958.6Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NC1=C(Cl)C=CC2=NSN=C122821.9Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NC1=C(Cl)C=CC2=NSN=C122534.0Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)NC1=C(Cl)C=CC2=NSN=C124152.2Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)NC1=C(Cl)C=CC2=NSN=C122707.2Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)NC1=C(Cl)C=CC2=NSN=C122496.4Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)NC1=C(Cl)C=CC2=NSN=C124135.1Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)N)C1=C(Cl)C=CC2=NSN=C122645.5Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)N)C1=C(Cl)C=CC2=NSN=C122538.6Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)N)C1=C(Cl)C=CC2=NSN=C124025.9Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)NC1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2960.8Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)NC1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2867.3Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)NC1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C3801.1Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N[Si](C)(C)C(C)(C)C2921.2Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N[Si](C)(C)C(C)(C)C2713.7Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N[Si](C)(C)C(C)(C)C3812.3Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2917.2Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2829.0Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C3552.9Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2820.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2701.9Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C3747.5Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3138.4Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3014.8Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC1=C(Cl)C=CC2=NSN=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3602.4Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC2=NSN=C123124.9Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC2=NSN=C123149.4Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC2=NSN=C123392.7Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C3065.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C2894.8Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C3334.9Standard polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3316.6Semi standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3254.5Standard non polar33892256
5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(N(C1=C(Cl)C=CC2=NSN=C12)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3169.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole 10V, Positive-QTOFsplash10-004i-0190000000-f72b9614f6fe4010ef8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole 20V, Positive-QTOFsplash10-03fr-0090000000-7b896f1bb525108e7bfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole 40V, Positive-QTOFsplash10-000i-0940000000-7338c1dd42d3a91a7d5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole 10V, Negative-QTOFsplash10-004i-0090000000-0784b83e92f91464f0d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole 20V, Negative-QTOFsplash10-0560-0790000000-dc6f2b9d6f5fb271b5172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole 40V, Negative-QTOFsplash10-001l-9570000000-db83e78ebbb0dc3485d22021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID48059171
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65451561
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shellenberger MK, Groves L, Shah J, Novack GD: A controlled pharmacokinetic evaluation of tizanidine and baclofen at steady state. Drug Metab Dispos. 1999 Feb;27(2):201-4. [PubMed:9929503 ]
  2. Kaddar N, Vigneault P, Pilote S, Patoine D, Simard C, Drolet B: Tizanidine (Zanaflex): a muscle relaxant that may prolong the QT interval by blocking IKr. J Cardiovasc Pharmacol Ther. 2012 Mar;17(1):102-9. doi: 10.1177/1074248410395020. Epub 2011 Feb 11. [PubMed:21317414 ]
  3. El-Hefnawy AS, Helmy T, El-Assmy MM, Sarhan O, Hafez AT, Dawaba M: Doxazosin versus tizanidine for treatment of dysfunctional voiding in children: a prospective randomized open-labeled trial. Urology. 2012 Feb;79(2):428-33. doi: 10.1016/j.urology.2011.10.043. Epub 2011 Dec 22. [PubMed:22196407 ]
  4. Zhou SF, Wang B, Yang LP, Liu JP: Structure, function, regulation and polymorphism and the clinical significance of human cytochrome P450 1A2. Drug Metab Rev. 2010 May;42(2):268-354. doi: 10.3109/03602530903286476. [PubMed:19961320 ]