CAS RN: 54968-74-0
Ethyl 4-amino-3-(aminocarbonyl)isothiazole-5-carboxylate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS54968-74-0
- Purity/Analytical Methods: >99.0%
54968-74-0 / ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate
Basic Information
CAS
54968-74-0
Multi CAS
No
Molecular Formula
C7H9N3O3S
Molecular Weight
215.230000
Exact Mass
215.036462
InChI
InChI=1S/C7H9N3O3S/c1-2-13-7(12)5-3(8)4(6(9)11)10-14-5/h2,8H2,1H3,(H2,9,11)
InChIKey
CFOLRWLXDGELQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
51
TPSA
108.3
LogP / Solubility
XLogP3
0.6
Consensus LogP
0.2
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03
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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