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CAS 1426954-84-8 1-(5-tert-butoxy-2-isopropoxy-benzothiazol-7-yl)-2-chloro-ethanone molecular structure lightbox
CAS RN: 1426954-84-8

1-(5-tert-butoxy-2-isopropoxy-benzothiazol-7-yl)-2-chloro-ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1426954-84-8
  • Purity/Analytical Methods: >99.0%
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1426954-84-8 / 2-chloro-1-[5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxy-1,3-benzothiazol-7-yl]ethanone

Standard CAS: 1426954-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426954-84-8
Multi CAS
No
Molecular Formula
C16H20ClNO3S
Molecular Weight
341.900000
Exact Mass
341.085242
SMILES
CC(C)OC1=NC2=CC(=CC(=C2S1)C(=O)CCl)OC(C)(C)C
InChI
InChI=1S/C16H20ClNO3S/c1-9(2)20-15-18-12-7-10(21-16(3,4)5)6-11(13(19)8-17)14(12)22-15/h6-7,9H,8H2,1-5H3
InChIKey
JSCCVMDRBZVHCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
90.82
TPSA
48.42

LogP / Solubility

WLOGP
4.68
MLOGP
4.14
XLogP3
4.7
Consensus LogP
4.51
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

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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