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CAS 107091-89-4 THIAZOLE ORANGE molecular structure lightbox
CAS RN: 107091-89-4

THIAZOLE ORANGE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250126 100mg In stock Shanghai Inquiry
Batchno.20250228 1g In stock Shanghai Inquiry
Batchno.20260307 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS107091-89-4
  • Purity/Analytical Methods: >99.0%
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107091-89-4 / 4-methylbenzenesulfonate;(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

Thiazole Orange (90%) | SCHEMBL24595 | SCHEMBL31613211

Standard CAS: 107091-89-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107091-89-4
Multi CAS
Yes
Molecular Formula
C26H24N2O3S2
Molecular Weight
476.600000
Exact Mass
476.122835
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CN\1C2=CC=CC=C2S/C1=C\C3=CC=[N+](C4=CC=CC=C34)C
InChI
InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
ACOJCCLIDPZYJC-UHFFFAOYSA-M
Synonyms
Thiazole Orange (90%) SCHEMBL24595 SCHEMBL31613211 C26H24N2O3S2 (Z)-1-methyl-4-((3-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)quinolinium 4-methylbenzenesulfonate

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
132.95
TPSA
64.32

LogP / Solubility

WLOGP
5.1
MLOGP
4.52
XLogP3
5.1
Consensus LogP
4.91
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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