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CAS 192648-59-2 2-Propen-1-one,1-(2-benzothiazolyl)-(9CI) molecular structure lightbox
CAS RN: 192648-59-2

2-Propen-1-one,1-(2-benzothiazolyl)-(9CI)

  • Product code: SSC-090111
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 192648-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

192648-59-2 / 1-(1,3-benzothiazol-2-yl)prop-2-en-1-one

Standard CAS: 192648-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192648-59-2
Multi CAS
No
Molecular Formula
C10H7NOS
Molecular Weight
189.240000
Exact Mass
189.024835
SMILES
C=CC(=O)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H7NOS/c1-2-8(12)10-11-7-5-3-4-6-9(7)13-10/h2-6H,1H2
InChIKey
RSMIRTBJXGTJOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.15
TPSA
29.96

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.64
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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