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CAS 1267681-21-9 Benzo[1,2-d:4,5-d’]bisthiazole-2,6-diacetonitrile molecular structure lightbox
CAS RN: 1267681-21-9

Benzo[1,2-d:4,5-d’]bisthiazole-2,6-diacetonitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251007 50mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong 15 business days Inquiry
  • Product code: starshine_CAS1267681-21-9
  • Purity/Analytical Methods: >99.0%
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1267681-21-9 / 2-[2-(cyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]acetonitrile

Standard CAS: 1267681-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1267681-21-9
Multi CAS
No
Molecular Formula
C12H6N4S2
Molecular Weight
270.300000
Exact Mass
270.003389
SMILES
C1=C2C(=CC3=C1SC(=N3)CC#N)SC(=N2)CC#N
InChI
InChI=1S/C12H6N4S2/c13-3-1-11-15-7-5-10-8(6-9(7)17-11)16-12(18-10)2-4-14/h5-6H,1-2H2
InChIKey
FQPHVRNKJJGRPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
71.43
TPSA
73.36

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.2
Consensus LogP
2.64
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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