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CAS 118220-72-7 Benzothiazole, 6-ethyl- (9CI) molecular structure lightbox
CAS RN: 118220-72-7

Benzothiazole, 6-ethyl- (9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS118220-72-7
  • Purity/Analytical Methods: >99.0%
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118220-72-7 / 6-ethyl-1,3-benzothiazole

6-Ethyl-1,3-benzothiazole | Benzothiazole, 6-ethyl- (9CI) | Benzothiazole, 6-ethyl-

Standard CAS: 118220-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118220-72-7
Multi CAS
No
Molecular Formula
C9H9NS
Molecular Weight
163.240000
Exact Mass
163.045570
SMILES
CCC1=CC2=C(C=C1)N=CS2
InChI
InChI=1S/C9H9NS/c1-2-7-3-4-8-9(5-7)11-6-10-8/h3-6H,2H2,1H3
InChIKey
CQGBKJUMTILWPU-UHFFFAOYSA-N
Synonyms
6-Ethyl-1,3-benzothiazole Benzothiazole, 6-ethyl- (9CI) Benzothiazole, 6-ethyl- Benzothiazole,6-ethyl-(9ci) SCHEMBL763958

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49
TPSA
12.89

LogP / Solubility

WLOGP
2.86
MLOGP
2.51
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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