CAS RN: 24342-43-6
3-Isothiazolecarboxamide
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS24342-43-6
- Purity/Analytical Methods: >99.0%
24342-43-6 / 1,2-thiazole-3-carboxamide
Basic Information
CAS
24342-43-6
Multi CAS
No
Molecular Formula
C4H4N2OS
Molecular Weight
128.150000
Exact Mass
128.004434
SMILES
C1=CSN=C1C(=O)N
InChI
InChI=1S/C4H4N2OS/c5-4(7)3-1-2-8-6-3/h1-2H,(H2,5,7)
InChIKey
LPDNEYZLRXGBKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.63
TPSA
55.98
LogP / Solubility
WLOGP
0.24
MLOGP
0.2
XLogP3
0.2
Consensus LogP
0.21
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-3.33
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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