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CAS 102989-71-9 2-Propen-1-one, 1-(5-thiazolyl)- molecular structure lightbox
CAS RN: 102989-71-9

2-Propen-1-one, 1-(5-thiazolyl)-

  • Product code: SSC-004365
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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 102989-71-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

102989-71-9 / 1-(1,3-thiazol-5-yl)prop-2-en-1-one

SCHEMBL1553945 | 1-(5-Thiazolyl)prop-2-en-1-one | MFCD18816023

Standard CAS: 102989-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102989-71-9
Multi CAS
No
Molecular Formula
C6H5NOS
Molecular Weight
139.180000
Exact Mass
139.009185
SMILES
C=CC(=O)C1=CN=CS1
InChI
InChI=1S/C6H5NOS/c1-2-5(8)6-3-7-4-9-6/h2-4H,1H2
InChIKey
JBIXYHFSIXLGLG-UHFFFAOYSA-N
Synonyms
SCHEMBL1553945 1-(5-Thiazolyl)prop-2-en-1-one MFCD18816023 AKOS017413506 SY503960

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
36.64
TPSA
29.96

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

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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