![CAS 2055362-72-4 Benzoic acid, 4-[5-[(Z)-[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055362-72-4.png)
CAS RN: 2055362-72-4
Benzoic acid, 4-[5-[(Z)-[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]-
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.20250404 | 1mg / 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2055362-72-4
- Purity/Analytical Methods: >99.0%
2055362-72-4 / 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Basic Information
CAS
2055362-72-4
Multi CAS
No
Molecular Formula
C22H15NO4S2
Molecular Weight
421.500000
Exact Mass
421.044250
SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/SC2=S
InChI
InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-
InChIKey
AEZGRQSLKVNPCI-UNOMPAQXSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
116.26
TPSA
70.75
LogP / Solubility
WLOGP
5.05
MLOGP
4.47
XLogP3
4.8
Consensus LogP
4.77
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
ADH-503
- CAS RN: 2055362-74-6
- Product Code: starshine_CAS2055362-74-6
- Purity/Analytical method: >99.0%
-
1-cyclobutyl-2,2,2-trifluoroethan-1-amine hydrochloride
- CAS RN: 2055390-11-7
- Product Code: SSC-096731
-
-
2-Fluoro-N-(3-fluoro-5-pyridin-2-yl-benzoyl)-benzenesulfonhydrazine
- CAS RN: 2055397-28-7
- Product Code: SSC-096738
-
4-Fluoro-5-methyl-biphenyl-3-carboxylic acid
- CAS RN: 2055398-37-1
- Product Code: starshine_CAS2055398-37-1
- Purity/Analytical method: >99.0%
-
tert-butyl 8-azaspiro[4.5]dec-1-ylcarbamate hydrochloride
- CAS RN: 2055405-79-1
- Product Code: SSC-096741
![CAS 2055405-79-1 tert-butyl 8-azaspiro[4.5]dec-1-ylcarbamate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055405-79-1.png)