Altox

Database / API & reference standards

API & reference standards

Ziprasidone Hydrochloride

Ziprasidone Hydrochloride is listed in the API and reference-standard collection. Its represented structure has formula C21H22Cl2N4OS and a calculated molecular weight of 449.41 g/mol.

2D chemical structure

H C l O N N N S C l H N

Chemical identity

Catalog name
Ziprasidone Hydrochloride
Common name
Ziprasidone Hydrochloride
Chemical name
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;hydrochloride
CAS
Not available
SMILES
Cl.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChI
InChI=1S/C21H21ClN4OS.ClH/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;/h1-4,11,13H,5-10,12H2,(H,23,27);1H
InChIKey
NZDBKBRIBJLNNT-UHFFFAOYSA-N

Record ID: Adea9763edb19

Computed properties

C21H22Cl2N4OS Molecular formula
449.407 g/molMolecular weight
448.0891 DaMonoisotopic exact mass
48.47 ŲTopological polar surface area
4.2308 Calculated LogP (Wildman–Crippen)
123.0107 cm³/molMolar refractivity (Wildman–Crippen)
5 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 Cl H N O S 0 5 10 15 20 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 weight449.40778.59
Calculated LogP (Wildman–Crippen)4.230881.40
Topological polar surface area48.4729.97
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H22Cl2N4OSdimensionless
Molecular weight449.407g/mol
Monoisotopic exact mass448.0891Da
Topological polar surface area48.47Ų
Calculated LogP (Wildman–Crippen)4.2308dimensionless
Molar refractivity (Wildman–Crippen)123.0107cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms29count
Heteroatoms8count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area184.7665Ų
Valence electrons152count
Radical electrons0count
Bertz complexity1,046.3372index
Balaban J0index

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 Ziprasidone Hydrochloride

PDE, HBEL and impurity assessment for Ziprasidone Hydrochloride

For a substance-specific assessment, request a PDE report for Ziprasidone Hydrochloride or explore HBEL derivation for Ziprasidone Hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Ziprasidone Hydrochloride and qualification of impurities related to Ziprasidone Hydrochloride.

Related Altox services and technical resources

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 Ziprasidone Hydrochloride

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