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2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate

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Name

2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate

EINECS 419-040-9
CAS No. 89604-92-2 Density 1.41 g/cm3
PSA 198.54000 LogP 5.07610
Solubility N/A Melting Point 138-140 °C
Formula C20H22N4O4S3 Boiling Point 621.6 °C at 760 mmHg
Molecular Weight 478.617 Flash Point 329.7 °C
Transport Information N/A Appearance N/A
Safety 61 Risk Codes 53
Molecular Structure Molecular Structure of 89604-92-2 (2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate) Hazard Symbols R53:;
Synonyms

Propanoicacid, 2-[[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methyl-,1,1-dimethylethyl ester, (Z)-;

Article Data 4

2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate Specification

The 2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate, with the CAS registry number 89604-92-2, has the systematic name of tert-butyl 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)-2-methylpropanoate. It is usually applied in the pharmaceutic intermediates. This chemical may cause long-term adverse effects in the aquatic environment, so you should avoid releasing to the environment and you could also refer to special instructions safety data sheet.

The characteristics of this chemical are as follows: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.65; (4)ACD/LogD (pH 7.4): 5.65; (5)ACD/BCF (pH 5.5): 11598.42; (6)ACD/BCF (pH 7.4): 11600.21; (7)ACD/KOC (pH 5.5): 28240.07; (8)ACD/KOC (pH 7.4): 28244.44; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 198.54 ; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 126.2 cm3; (15)Molar Volume: 337.1 cm3; (16)Polarizability: 50.03 ×10-24 cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 329.7 °C; (20)Enthalpy of Vaporization: 92.09 kJ/mol; (21)Boiling Point: 621.6 °C at 760 mmHg; (22)Vapour Pressure: 2.26E-15 mmHg at 25°C.

Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:CC(C)(C)OC(=O)C(C)(C)O\N=C(\c1csc(N)n1)C(=O)Sc2nc3ccccc3s2
(2)InChI:InChI=1/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-
(3)InChIKey:RCZJVHXVCSKDKB-OYKKKHCWBK

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