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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:45:53 UTC
Update Date2021-09-26 22:54:19 UTC
HMDB IDHMDB0245710
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
Description4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H11FN2S
Average Molecular Weight258.31
Monoisotopic Molecular Weight258.062697699
IUPAC Name4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
Traditional Name4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CAS Registry NumberNot Available
SMILES
CC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C2
InChI Identifier
InChI=1S/C14H11FN2S/c1-8-6-9(2-4-11(8)16)14-17-12-7-10(15)3-5-13(12)18-14/h2-7H,16H2,1H3
InChI KeyIFWLHIIUGSEKKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Aniline or substituted anilines
  • Aminotoluene
  • Toluene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Thiazole
  • Azole
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Primary amine
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • 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
logP3.7ALOGPS
logP3.97ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity82.19 m³·mol⁻¹ChemAxon
Polarizability27.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.18230932474
DeepCCS[M-H]-162.82430932474
DeepCCS[M-2H]-195.71130932474
DeepCCS[M+Na]+171.27630932474
AllCCS[M+H]+156.332859911
AllCCS[M+H-H2O]+152.632859911
AllCCS[M+NH4]+159.832859911
AllCCS[M+Na]+160.832859911
AllCCS[M-H]-156.732859911
AllCCS[M+Na-2H]-155.832859911
AllCCS[M+HCOO]-154.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylanilineCC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C23532.9Standard polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylanilineCC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C22443.5Standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylanilineCC1=C(N)C=CC(=C1)C1=NC2=C(S1)C=CC(F)=C22514.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C2619.0Semi standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C2610.7Standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C2826.7Standard polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2611.0Semi standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2700.8Standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C2724.7Standard polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C2857.6Semi standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C2841.7Standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C2956.4Standard polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3028.5Semi standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3098.6Standard non polar33892256
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1CC1=CC(C2=NC3=CC(F)=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2912.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0490000000-ea72af5065ee60b325932021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 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 - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 10V, Positive-QTOFsplash10-0a4i-0090000000-d319ccd8d317ba91e5d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 20V, Positive-QTOFsplash10-0a4i-0090000000-d46161b3e2229565a2c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 40V, Positive-QTOFsplash10-0a7u-0690000000-c546692dec57680449422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 10V, Negative-QTOFsplash10-0a4i-0090000000-46ff4ceb10e015f19f312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 20V, Negative-QTOFsplash10-0a4i-0190000000-413c06238ab80a3285ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline 40V, Negative-QTOFsplash10-0kdi-1940000000-bf14aaf7406c3d3493962021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID351802
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]