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CAS 3383-66-2 2-(BENZOTHIAZOL-2-YLSULFANYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 3383-66-2

2-(BENZOTHIAZOL-2-YLSULFANYL)-PROPIONIC ACID

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3383-66-2
  • Purity/Analytical Methods: >99.0%
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3383-66-2 / 2-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid

Standard CAS: 3383-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3383-66-2
Multi CAS
No
Molecular Formula
C10H9NO2S2
Molecular Weight
239.300000
Exact Mass
239.007471
InChI
InChI=1S/C10H9NO2S2/c1-6(9(12)13)14-10-11-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13)
InChIKey
ZRMKAMAPVMHSFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.57
TPSA
50.19

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
3.1
Consensus LogP
2.83
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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