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CAS 23821-72-9 2-[2-(4-CHLOROPHENYL)-4-PHENYL-1,3-THIAZOL-5-YL]ACETIC ACID molecular structure lightbox
CAS RN: 23821-72-9

2-[2-(4-CHLOROPHENYL)-4-PHENYL-1,3-THIAZOL-5-YL]ACETIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS23821-72-9
  • Purity/Analytical Methods: >99.0%
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23821-72-9 / 2-[2-(4-chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid

Standard CAS: 23821-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23821-72-9
Multi CAS
No
Molecular Formula
C17H12ClNO2S
Molecular Weight
329.800000
Exact Mass
329.027728
SMILES
C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C17H12ClNO2S/c18-13-8-6-12(7-9-13)17-19-16(11-4-2-1-3-5-11)14(22-17)10-15(20)21/h1-9H,10H2,(H,20,21)
InChIKey
IGIVWRJICPRDTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.34
TPSA
50.19

LogP / Solubility

WLOGP
4.76
MLOGP
4.2
XLogP3
5.2
Consensus LogP
4.72
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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