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CAS 1394941-05-9 4-Thiazolecarboxylic acid, 5-[(ethoxycarbonyl)amino]-, ethyl ester molecular structure lightbox
CAS RN: 1394941-05-9

4-Thiazolecarboxylic acid, 5-[(ethoxycarbonyl)amino]-, ethyl ester

  • Product code: SSC-050129
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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: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1394941-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1394941-05-9 / ethyl 5-(ethoxycarbonylamino)-1,3-thiazole-4-carboxylate

Standard CAS: 1394941-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394941-05-9
Multi CAS
No
Molecular Formula
C9H12N2O4S
Molecular Weight
244.270000
Exact Mass
244.051778
SMILES
CCOC(=O)C1=C(SC=N1)NC(=O)OCC
InChI
InChI=1S/C9H12N2O4S/c1-3-14-8(12)6-7(16-5-10-6)11-9(13)15-4-2/h5H,3-4H2,1-2H3,(H,11,13)
InChIKey
GFAFBQYAAXYHDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
58.72
TPSA
77.52

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.3
Consensus LogP
1.95
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly 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)
-2.87

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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