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CAS 2870693-28-8 5-((2,4-Dihydroxybenzylidene)amino)-1,3-dihydro-2H-benzo[d]imidazole-2-thione molecular structure lightbox
CAS RN: 2870693-28-8

5-((2,4-Dihydroxybenzylidene)amino)-1,3-dihydro-2H-benzo[d]imidazole-2-thione

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Batchno.20260519 1mg / 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
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2870693-28-8 / 5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-2-thione

alpha-Glucosidase-IN-22 | 5-((2,4-Dihydroxybenzylidene)amino)-1,3-dihydro-2H-benzo[d]imidazole-2-thione | 5-{[(2,4-dihydroxyphenyl)methylidene]amino}-2,3-dihydro-1H-1,3-benzodiazole-2-thione

Standard CAS: 2870693-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2870693-28-8
Multi CAS
No
Molecular Formula
C14H11N3O2S
Molecular Weight
285.320000
Exact Mass
285.057198
SMILES
C1=CC2=C(C=C1N=CC3=C(C=C(C=C3)O)O)NC(=S)N2
InChI
InChI=1S/C14H11N3O2S/c18-10-3-1-8(13(19)6-10)7-15-9-2-4-11-12(5-9)17-14(20)16-11/h1-7,18-19H,(H2,16,17,20)
InChIKey
BGXWDJFZASQDKH-UHFFFAOYSA-N
Synonyms
alpha-Glucosidase-IN-22 5-((2,4-Dihydroxybenzylidene)amino)-1,3-dihydro-2H-benzo[d]imidazole-2-thione 5-{[(2,4-dihydroxyphenyl)methylidene]amino}-2,3-dihydro-1H-1,3-benzodiazole-2-thione orb1741364 EX-A7335

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
80.51
TPSA
84.4

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
1.8
Consensus LogP
2.73
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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