CAS RN: 2103-95-9
37(4-BROMOPHENYL)-2-THIAZOLETHIOL
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS2103-95-9
- Purity/Analytical Methods: >99.0%
2103-95-9 / 4-(4-bromophenyl)-3H-1,3-thiazole-2-thione
Basic Information
CAS
2103-95-9
Multi CAS
No
Molecular Formula
C9H6BrNS2
Molecular Weight
272.200000
Exact Mass
270.912500
SMILES
C1=CC(=CC=C1C2=CSC(=S)N2)Br
InChI
InChI=1S/C9H6BrNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKey
QNNMMIMBOFCDQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.64
TPSA
15.79
LogP / Solubility
WLOGP
4.24
MLOGP
3.74
XLogP3
3.2
Consensus LogP
3.73
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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