![CAS 2107543-87-1 Methyl benzo[d]thiazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2107543-87-1.png)
CAS RN: 2107543-87-1
Methyl benzo[d]thiazole-4-carboxylate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINM899900
2107543-87-1 / methyl 1,3-benzothiazole-4-carboxylate
Basic Information
CAS
2107543-87-1
Multi CAS
No
Molecular Formula
C9H7NO2S
Molecular Weight
193.220000
Exact Mass
193.019750
SMILES
COC(=O)C1=C2C(=CC=C1)SC=N2
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)6-3-2-4-7-8(6)10-5-13-7/h2-5H,1H3
InChIKey
AJSCSWRVKPFATN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
50.96
TPSA
39.19
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.42
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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