CAS RN: 20600-44-6
5-Chloro-2-benzothiazolinone
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250914 | 5g | In stock | Shanghai | Inquiry |
- Product code: ICTC1137
- Purity/Analytical Methods: >98.0%(GC)
20600-44-6 / 5-chloro-3H-1,3-benzothiazol-2-one
Basic Information
CAS
20600-44-6
Multi CAS
No
Molecular Formula
C7H4ClNOS
Molecular Weight
185.630000
Exact Mass
184.970213
SMILES
C1=CC2=C(C=C1Cl)NC(=O)S2
InChI
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey
NOVHYVKPKWACML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.46
TPSA
32.86
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
