CAS RN: 2055362-74-6
ADH-503
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250318 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250219 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20251225 | 250mg | Out of stock | Inquiry | |
| Batchno.20250108 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20260201 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260421 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2055362-74-6
- Purity/Analytical Methods: >99.0%
2055362-74-6 / 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate;2-hydroxyethyl(trimethyl)azanium
Basic Information
CAS
2055362-74-6
Multi CAS
No
Molecular Formula
C27H28N2O5S2
Molecular Weight
524.700000
Exact Mass
524.143964
SMILES
C[N+](C)(C)CCO.C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=O)[O-])/SC2=S
InChI
InChI=1S/C22H15NO4S2.C5H14NO/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26;1-6(2,3)4-5-7/h1-12H,13H2,(H,25,26);7H,4-5H2,1-3H3/q;+1/p-1/b19-12-;
InChIKey
GOWDQYRMBCOOJR-JHMJKTBASA-M
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
143.62
TPSA
93.81
LogP / Solubility
WLOGP
3.4
MLOGP
3.03
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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