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CAS 793678-90-7 5-(4-CHLOROPHENYL)-1-(2-METHOXYPHENYL)-1H-IMIDAZOLE-2-THIOL molecular structure lightbox
CAS RN: 793678-90-7

5-(4-CHLOROPHENYL)-1-(2-METHOXYPHENYL)-1H-IMIDAZOLE-2-THIOL

  • Product code: SSC-188548
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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: 0.25g
  • 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 793678-90-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

793678-90-7 / 4-(4-chlorophenyl)-3-(2-methoxyphenyl)-1H-imidazole-2-thione

Standard CAS: 793678-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
793678-90-7
Multi CAS
No
Molecular Formula
C16H13CLN2OS
Molecular Weight
316.800000
Exact Mass
316.043712
InChI
InChI=1S/C16H13ClN2OS/c1-20-15-5-3-2-4-13(15)19-14(10-18-16(19)21)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,18,21)
InChIKey
YYLYVXLIENWSCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.95
TPSA
29.95

LogP / Solubility

WLOGP
4.86
MLOGP
4.29
XLogP3
3.7
Consensus LogP
4.28
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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