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CAS 18623-44-4 4-[5-(3,4-DIMETHOXY-BENZYLIDENE)-4-OXO-2-THIOXO-THIAZOLIDIN-3-YL]-BUTYRIC ACID molecular structure lightbox
CAS RN: 18623-44-4

4-[5-(3,4-DIMETHOXY-BENZYLIDENE)-4-OXO-2-THIOXO-THIAZOLIDIN-3-YL]-BUTYRIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18623-44-4
  • Purity/Analytical Methods: >99.0%
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18623-44-4 / 4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

Standard CAS: 18623-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18623-44-4
Multi CAS
No
Molecular Formula
C16H17NO5S2
Molecular Weight
367.400000
Exact Mass
367.054815
SMILES
COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)O)OC
InChI
InChI=1S/C16H17NO5S2/c1-21-11-6-5-10(8-12(11)22-2)9-13-15(20)17(16(23)24-13)7-3-4-14(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b13-9-
InChIKey
IJWKSBPTJQMUHJ-LCYFTJDESA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
96.29
TPSA
76.07

LogP / Solubility

WLOGP
2.77
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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