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CAS 523992-06-5 methyl [1-(1,3-benzothiazol-2-yl)-5-hydroxy-1H-pyrazol-3-yl]acetate molecular structure lightbox
CAS RN: 523992-06-5

methyl [1-(1,3-benzothiazol-2-yl)-5-hydroxy-1H-pyrazol-3-yl]acetate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS523992-06-5
  • Purity/Analytical Methods: >99.0%
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523992-06-5 / methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate

Standard CAS: 523992-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
523992-06-5
Multi CAS
No
Molecular Formula
C13H11N3O3S
Molecular Weight
289.310000
Exact Mass
289.052112
InChI
InChI=1S/C13H11N3O3S/c1-19-12(18)7-8-6-11(17)16(15-8)13-14-9-4-2-3-5-10(9)20-13/h2-6,15H,7H2,1H3
InChIKey
XGKLCYVTQPDOEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.29
TPSA
76.98

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
2.1
Consensus LogP
1.64
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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