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CAS 112632-96-9 (2E)-2-(1,3-BENZOTHIAZOL-2-YL)-3-[4-(DIMETHYLAMINO)PHENYL]ACRYLONITRILE molecular structure lightbox
CAS RN: 112632-96-9

(2E)-2-(1,3-BENZOTHIAZOL-2-YL)-3-[4-(DIMETHYLAMINO)PHENYL]ACRYLONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS112632-96-9
  • Purity/Analytical Methods: >99.0%
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112632-96-9 / 7-(morpholin-4-ylmethyl)quinolin-8-ol

SCHEMBL27983251 | (2E)-2-(1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile | AKOS034344460

Standard CAS: 112632-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112632-96-9
Multi CAS
Yes
Molecular Formula
C14H16N2O2
Molecular Weight
244.290000
Exact Mass
244.121178
SMILES
C1COCCN1CC2=C(C3=C(C=CC=N3)C=C2)O
InChI
InChI=1S/C14H16N2O2/c17-14-12(10-16-6-8-18-9-7-16)4-3-11-2-1-5-15-13(11)14/h1-5,17H,6-10H2
InChIKey
MNLWSYVFKKLRKO-UHFFFAOYSA-N
Synonyms
SCHEMBL27983251 (2E)-2-(1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile AKOS034344460 2-(1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.5
TPSA
45.59

LogP / Solubility

WLOGP
1.77
MLOGP
1.57
XLogP3
1.3
Consensus LogP
1.55
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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