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CAS 18331-34-5 5-Benzylidene-3-ethyl rhodanine molecular structure lightbox
CAS RN: 18331-34-5

5-Benzylidene-3-ethyl rhodanine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260428 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18331-34-5
  • Purity/Analytical Methods: >99.0%
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18331-34-5 / 5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

Standard CAS: 18331-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18331-34-5
Multi CAS
No
Molecular Formula
C12H11NOS2
Molecular Weight
249.400000
Exact Mass
249.028206
SMILES
CCN1C(=O)C(=CC2=CC=CC=C2)SC1=S
InChI
InChI=1S/C12H11NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
ZQDPYAPUFMILTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72
TPSA
20.31

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3.3
Consensus LogP
2.92
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

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
1.5

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