![CAS 1393576-38-9 2-Chlorobenzo[d]thiazole-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1393576-38-9.png)
CAS RN: 1393576-38-9
2-Chlorobenzo[d]thiazole-5-carboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: LINC897931
1393576-38-9 / 2-chloro-1,3-benzothiazole-5-carboxylic acid
Basic Information
CAS
1393576-38-9
Multi CAS
No
Molecular Formula
C8H4ClNO2S
Molecular Weight
213.640000
Exact Mass
212.965127
SMILES
C1=CC2=C(C=C1C(=O)O)N=C(S2)Cl
InChI
InChI=1S/C8H4ClNO2S/c9-8-10-5-3-4(7(11)12)1-2-6(5)13-8/h1-3H,(H,11,12)
InChIKey
USIYKVRPNWXYIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.59
TPSA
50.19
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
