CAS RN: 1181081-71-9
CLP257
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.20250831 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1181081-71-9
- Purity/Analytical Methods: >99.0%
1181081-71-9 / (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CLP257 | RefChem:577780 | 109-942-8
Basic Information
CAS
1181081-71-9
Multi CAS
Yes
Molecular Formula
C14H14FN3O2S
Molecular Weight
307.350000
Exact Mass
307.079076
SMILES
C1CCN(NC1)C2=NC(=O)/C(=C/C3=C(C=C(C=C3)F)O)/S2
InChI
InChI=1S/C14H14FN3O2S/c15-10-4-3-9(11(19)8-10)7-12-13(20)17-14(21-12)18-6-2-1-5-16-18/h3-4,7-8,16,19H,1-2,5-6H2/b12-7-
InChIKey
SKCADXVKQRCWTR-GHXNOFRVSA-N
Synonyms
CLP257
RefChem:577780
109-942-8
CLP 257
(5Z)-5-[(4-Fluoro-2-hydroxyphenyl)methylene]-2-(tetrahydro-1-(2H)-pyridazinyl)-4(5H)-thiazolone
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.02
TPSA
64.93
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.5
Consensus LogP
2.15
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.1
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
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 1181083-81-7 2{[(5Z)2(1,2diazinan1yl)4oxo4,5dihydro1,3thiazol5ylidene]Methyl}5fluorophenyl pyrrolidine1carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1181083-81-7.gif)
