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CAS 1228116-62-8 4-Thiazolidinone, 2-[(2-methylphenyl)imino]-3-propyl-, (2Z)- molecular structure lightbox
CAS RN: 1228116-62-8

4-Thiazolidinone, 2-[(2-methylphenyl)imino]-3-propyl-, (2Z)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260405 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1228116-62-8
  • Purity/Analytical Methods: >99.0%
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1228116-62-8 / 2-(2-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one

Standard CAS: 1228116-62-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228116-62-8
Multi CAS
No
Molecular Formula
C13H16N2OS
Molecular Weight
248.350000
Exact Mass
248.098334
SMILES
CCCN1C(=O)CSC1=NC2=CC=CC=C2C
InChI
InChI=1S/C13H16N2OS/c1-3-8-15-12(16)9-17-13(15)14-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKey
QTIPLRGLNSQFTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
72.74
TPSA
32.67

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.3
Consensus LogP
2.96
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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