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CAS 1159977-56-6 “3-Oxo Ziprasidone(Ziprasidone Impurity B)” molecular structure lightbox
CAS RN: 1159977-56-6

“3-Oxo Ziprasidone(Ziprasidone Impurity B)”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1159977-56-6
  • Purity/Analytical Methods: >99.0%
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1159977-56-6 / 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione

3-Oxo ziprasidone | 5-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindoline-2,3-dione | Ziprasidone EP Impurity B

Standard CAS: 1159977-56-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159977-56-6
Multi CAS
Yes
Molecular Formula
C21H19ClN4O2S
Molecular Weight
426.900000
Exact Mass
426.091725
SMILES
C1CN(CCN1CCC2=CC3=C(C=C2Cl)NC(=O)C3=O)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C21H19ClN4O2S/c22-16-12-17-15(19(27)21(28)23-17)11-13(16)5-6-25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-4,11-12H,5-10H2,(H,23,27,28)
InChIKey
VWHQRPYTDLERQO-UHFFFAOYSA-N
Synonyms
3-Oxo ziprasidone 5-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindoline-2,3-dione Ziprasidone EP Impurity B (5-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindoline-2,3-dione) 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
116.39
TPSA
65.54

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
4
Consensus LogP
3.5
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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