|
657 : Summary
Code
|
657
|
One-letter code
|
X
|
Molecule name
|
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
|
Synonyms
|
Riluzole
|
Systematic names
|
|
Formula
|
C8 H5 F3 N2 O S
|
Formal charge
|
0
|
Molecular weight
|
234.198 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c12cc(OC(F)(F)F)ccc1nc(N)s2 |
SMILES
|
CACTVS |
3.385 |
Nc1sc2cc(OC(F)(F)F)ccc2n1 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1cc2c(cc1OC(F)(F)F)sc(n2)N |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1sc2cc(OC(F)(F)F)ccc2n1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1cc2c(cc1OC(F)(F)F)sc(n2)N |
|
IUPAC InChI | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) |
IUPAC InChI key | FTALBRSUTCGOEG-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
20 (15 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-01-26
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|