![CAS 1216671-97-4 2-Amino-5-bromobenzo[d]thiazole 3-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1216671-97-4.png)
CAS RN: 1216671-97-4
2-Amino-5-bromobenzo[d]thiazole 3-oxide
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: LINA891611
1216671-97-4 / 5-bromo-3-hydroxy-1,3-benzothiazol-2-imine
Basic Information
CAS
1216671-97-4
Multi CAS
No
Molecular Formula
C7H5BrN2OS
Molecular Weight
245.100000
Exact Mass
243.930600
SMILES
C1=CC2=C(C=C1Br)N(C(=N)S2)O
InChI
InChI=1S/C7H5BrN2OS/c8-4-1-2-6-5(3-4)10(11)7(9)12-6/h1-3,9,11H
InChIKey
WGPVPIMXJCKFHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.55
TPSA
49.01
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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