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CAS 790661-41-5 1-[(4S)-4-(phenylmethyl)-2-thioxo-3-thiazolidinyl]-Ethanone molecular structure lightbox
CAS RN: 790661-41-5

1-[(4S)-4-(phenylmethyl)-2-thioxo-3-thiazolidinyl]-Ethanone

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251226 1g Out of stock Inquiry
Batchno.20260530 250mg Out of stock Inquiry
Batchno.20250601 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS790661-41-5
  • Purity/Analytical Methods: >99.0%
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790661-41-5 / 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone

Standard CAS: 790661-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
790661-41-5
Multi CAS
Yes
Molecular Formula
C12H13NOS2
Molecular Weight
251.400000
Exact Mass
251.043856
InChI
InChI=1S/C12H13NOS2/c1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
InChIKey
SHIOICUNOVAZNH-NSHDSACASA-N

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
71.51
TPSA
20.31

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

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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