![CAS 1715076-35-9 Benzoic acid, 4-[[4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1715076-35-9.gif)
CAS RN: 1715076-35-9
Benzoic acid, 4-[[4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1715076-35-9
- Purity/Analytical Methods: >99.0%
1715076-35-9 / 4-[[4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
Basic Information
CAS
1715076-35-9
Multi CAS
No
Molecular Formula
C25H19NO4S2
Molecular Weight
461.600000
Exact Mass
461.075550
SMILES
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)OCC4=CC=C(C=C4)C(=O)O)/SC2=S
InChI
InChI=1S/C25H19NO4S2/c1-16-4-2-3-5-21(16)26-23(27)22(32-25(26)31)14-17-8-12-20(13-9-17)30-15-18-6-10-19(11-7-18)24(28)29/h2-14H,15H2,1H3,(H,28,29)/b22-14-
InChIKey
JZFBPGPPIJBVMI-HMAPJEAMSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
131.01
TPSA
66.84
LogP / Solubility
WLOGP
5.68
MLOGP
5.03
XLogP3
5.9
Consensus LogP
5.54
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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