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CAS 80395-50-2 Acetamide, N-(6-nitro-2-benzothiazolyl)- molecular structure lightbox
CAS RN: 80395-50-2

Acetamide, N-(6-nitro-2-benzothiazolyl)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS80395-50-2
  • Purity/Analytical Methods: >99.0%
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80395-50-2 / N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

Standard CAS: 80395-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80395-50-2
Multi CAS
No
Molecular Formula
C9H7N3O3S
Molecular Weight
237.240000
Exact Mass
237.020812
InChI
InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
InChIKey
XARDSBCDZPSYTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.58
TPSA
85.13

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2
Consensus LogP
2.02
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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