![CAS 1039757-81-7 1-[(4R)-4-phenyl-2-thioxo-3-thiazolidinyl]-1-Propanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1039757-81-7.gif)
CAS RN: 1039757-81-7
1-[(4R)-4-phenyl-2-thioxo-3-thiazolidinyl]-1-Propanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260623 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1039757-81-7
- Purity/Analytical Methods: >99.0%
1039757-81-7 / 1-(4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
1-[(4S)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one | (S)-4-Phenyl-3-propionyl-1,3-thiazolidine-2-thione | (S)-1-(4-Phenyl-2-thioxothiazolidin-3-yl)propan-1-one
Basic Information
CAS
1039757-81-7
Multi CAS
Yes
Molecular Formula
C12H13NOS2
Molecular Weight
251.400000
Exact Mass
251.043856
SMILES
CCC(=O)N1C(CSC1=S)C2=CC=CC=C2
InChI
InChI=1S/C12H13NOS2/c1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m1/s1
InChIKey
LGVYUGKSBWUYOP-SNVBAGLBSA-N
Synonyms
1-[(4S)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
(S)-4-Phenyl-3-propionyl-1,3-thiazolidine-2-thione
(S)-1-(4-Phenyl-2-thioxothiazolidin-3-yl)propan-1-one
1-[(4S)-4-phenyl-2-thioxo-3-thiazolidinyl]-1-propanone
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.38
TPSA
20.31
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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