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CAS 53501-41-0 N-[[(3-Chloro-2-hydroxy-5-nitrophenyl)amino]thioxomethyl]benzamide molecular structure lightbox
CAS RN: 53501-41-0

N-[[(3-Chloro-2-hydroxy-5-nitrophenyl)amino]thioxomethyl]benzamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250126 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS53501-41-0
  • Purity/Analytical Methods: >99.0%
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53501-41-0 / N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

Standard CAS: 53501-41-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53501-41-0
Multi CAS
No
Molecular Formula
C14H10CLN3O4S
Molecular Weight
351.800000
Exact Mass
351.008055
InChI
InChI=1S/C14H10ClN3O4S/c15-10-6-9(18(21)22)7-11(12(10)19)16-14(23)17-13(20)8-4-2-1-3-5-8/h1-7,19H,(H2,16,17,20,23)
InChIKey
RIGXBXPAOGDDIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.9
TPSA
104.5

LogP / Solubility

WLOGP
3.08
MLOGP
2.73
XLogP3
3.6
Consensus LogP
3.14
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

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
2.5

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