Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Riluzole impurity 11

Riluzole impurity 11 is listed in the pharmaceutical impurity collection under CAS 235101-36-7. Its represented structure has formula C8H5F3N2OS and a calculated molecular weight of 234.20 g/mol.

2D chemical structure

H 2 N N O F F F S

Chemical identity

Catalog name
Riluzole impurity 11
Common name
Riluzole impurity 11
Chemical name
4-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CAS
235101-36-7
SMILES
Nc1nc2c(OC(F)(F)F)cccc2s1
InChI
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-2-1-3-5-6(4)13-7(12)15-5/h1-3H,(H2,12,13)
InChIKey
YSURRMGJTOKALN-UHFFFAOYSA-N
Associated API
Riluzole

Record ID: A5670b37ab8d1

Computed properties

C8H5F3N2OS Molecular formula
234.202 g/molMolecular weight
234.0075 DaMonoisotopic exact mass
48.14 ŲTopological polar surface area
2.7771 Calculated LogP (Wildman–Crippen)
50.7154 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O S 0 2 4 6 8 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight234.20226.07
Calculated LogP (Wildman–Crippen)2.777157.49
Topological polar surface area48.1429.75
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H5F3N2OSdimensionless
Molecular weight234.202g/mol
Monoisotopic exact mass234.0075Da
Topological polar surface area48.14Ų
Calculated LogP (Wildman–Crippen)2.7771dimensionless
Molar refractivity (Wildman–Crippen)50.7154cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms15count
Heteroatoms7count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.125fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area86.2881Ų
Valence electrons80count
Radical electrons0count
Bertz complexity494.0827index
Balaban J2.5076index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Riluzole impurity 11

Qualification and safety assessment of Riluzole impurity 11

Explore toxicological qualification of Riluzole impurity 11 and ICH M7 mutagenic impurity assessment of Riluzole impurity 11 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Riluzole impurity 11 and acceptable intake and limit justification for Riluzole impurity 11. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Riluzole impurity 11

Explore Altox services and software through the Altox Pharma-Hub.