CAS RN: 118620-99-8
6-Benzothiazolecarboxylicacid,2,3-dihydro-2-oxo-,methylester(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS118620-99-8
- Purity/Analytical Methods: >99.0%
118620-99-8 / methyl 2-oxo-3H-1,3-benzothiazole-6-carboxylate
Methyl 2-oxo-2,3-dihydrobenzo[d]thiazole-6-carboxylate | METHYL 2-OXO-3H-1,3-BENZOTHIAZOLE-6-CARBOXYLATE | 6-Benzothiazolecarboxylic acid, 2,3-dihydro-2-oxo-, methyl ester
Basic Information
CAS
118620-99-8
Multi CAS
No
Molecular Formula
C9H7NO3S
Molecular Weight
209.220000
Exact Mass
209.014664
SMILES
COC(=O)C1=CC2=C(C=C1)NC(=O)S2
InChI
InChI=1S/C9H7NO3S/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKey
WUZLSFKNVQDBOB-UHFFFAOYSA-N
Synonyms
Methyl 2-oxo-2,3-dihydrobenzo[d]thiazole-6-carboxylate
METHYL 2-OXO-3H-1,3-BENZOTHIAZOLE-6-CARBOXYLATE
6-Benzothiazolecarboxylic acid, 2,3-dihydro-2-oxo-, methyl ester
6-Benzothiazolecarboxylicacid,2,3-dihydro-2-oxo-,methylester(9CI)
MFCD19441388
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.79
TPSA
59.16
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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