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Basic Information
CAS No.: 107091-89-4
Name: THIAZOLE ORANGE
Molecular Structure:
Molecular Structure of 107091-89-4 (THIAZOLE ORANGE)
Formula: C26H24N2O3S2
Molecular Weight: 476.62
Synonyms: 4-methylbenzenesulfonate; 1-methyl-4-[(Z)-(3-methylbenzothiazol-2-ylidene)methyl]quinoline;Quinolinium, 1-methyl-4-((3-methyl-2(3H)-benzothiazolylidene)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1);
Melting Point: 270 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 102.63000
LogP: 5.30730
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Specification

The Thiazole Orange, with the cas registry number 107091-89-4, has the systematic name of 1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium 4-methylbenzenesulfonate. And the molecular formula of the chemical is C26H24N2O3S2.

The characteristics of this chemical are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 4; (3)Rotatable Bond Count 1; (4)Exact Mass 476.122834; (5)MonoIsotopic Mass 476.122834; (6)Topological Polar Surface Area 98; (7)Heavy Atom Count 33; (8)Formal Charge 0; (9)Complexity 628; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 1; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 2.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.S\2c1ccccc1N(C/2=C\c4c3ccccc3[n+](cc4)C)C
(2)InChI: InChI=1/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
(3)InChIKey: ACOJCCLIDPZYJC-REWHXWOFAX