![CAS 1379345-44-4 ethyl 4-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1379345-44-4.gif)
CAS RN: 1379345-44-4
ethyl 4-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
- Product code: SSC-047801
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1379345-44-4 / ethyl 4-methylpyrrolo[2,3-d][1,3]thiazole-5-carboxylate
Basic Information
CAS
1379345-44-4
Multi CAS
No
Molecular Formula
C9H10N2O2S
Molecular Weight
210.260000
Exact Mass
210.046299
SMILES
CCOC(=O)C1=CC2=C(N1C)N=CS2
InChI
InChI=1S/C9H10N2O2S/c1-3-13-9(12)6-4-7-8(11(6)2)10-5-14-7/h4-5H,3H2,1-2H3
InChIKey
XWFJPGZVQINIEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
8
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
54.55
TPSA
44.12
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.72
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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