Standard Compound Records

Database Entry: cq_04769

2D-Structure

3D-Structure

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Basic Information

Name:Riluzole
Synonyms:Riluzole;1744-22-5;2-Amino-6-(trifluoromethoxy)benzothiazole;2-Benzothiazolamine, 6-(trifluoromethoxy)-;Amino-2 trifluoromethoxy-6 benzothiazole [French];BENZOTHIAZOLE, 2-AMINO-6-TRIFLUOROMETHOXY-;RP 54274;Rilutek;Riluzol [INN-Spanish];Riluzole [USAN:INN];Riluzolum [INN-Latin];6-(trifluoromethoxy)benzothiazol-2-amine
Molecular Weight:234.1983096
Formula:C8H5F3N2OS
CAS:1744-22-5
Isomeric SMILES:C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
Canonical SMILES:C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
InChI:InChI=1/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.83 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07937
PubChem SID:158927
PubChem CID:5070
ChemIDplus:001744225
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131014,17,311113.0N_AN_AN_A
2C3141113,19,422122.5N_AN_AN_A
3C3151217,18,533105.0N_AN_AN_A
4C4171413,15,944156.5N_AN_AN_A
5C4191614,18,1155141.5N_AN_AN_A
6C4181515,19,1066125.5N_AN_AN_A
7C4161312,11,1077166.5N_AN_AN_A
8C420179,6,7,888121.5N_AN_AN_A
9N12916,1,21212N_AN_AN_AN_A
10N11819,161313N_AN_AN_AN_A
11O9617,201414N_AN_AN_AN_A
12F652099N_AN_AN_AN_A
13F7520109N_AN_AN_AN_A
14F8520119N_AN_AN_AN_A
15S10718,161515N_AN_AN_AN_A
16H3213N_AN_A7.06N_AN_AN_A
17H4314N_AN_A7.53N_AN_AN_A
18H5415N_AN_A7.53N_AN_AN_A
19H1112N_AN_A7.22N_AN_AN_A
20H2112N_AN_A7.22N_AN_AN_A

Mass Spectra related

C12N14 Mass data:234.007468083
C13N14 Mass data:242.034306785
C12N15 Mass data:236.001537869
C13N15 Mass data:244.028376572

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug