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(S)-2-Benzothiazolyl (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminothioacetate

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Name

(S)-2-Benzothiazolyl (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminothioacetate

EINECS 453-580-6
CAS No. 89604-91-1 Density 1.73 g/cm3
PSA 184.08000 LogP 3.06810
Solubility N/A Melting Point 164-165 °C
Formula C12H9N5O2S3 Boiling Point 565.2 °C at 760 mmHg
Molecular Weight 351.434 Flash Point 295.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 89604-91-1 ((S)-2-Benzothiazolyl (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminothioacetate) Hazard Symbols IrritantXi
Synonyms

1,2,4-Thiadiazole-3-ethanethioicacid, 5-amino-a-(methoxyimino)-,S-2-benzothiazolyl ester, (Z)-;

Article Data 3

(S)-2-Benzothiazolyl (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminothioacetate Specification

The (S)-2-Benzothiazolyl (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminothioacetate, with the CAS registry number 89604-91-1, has the systematic name of S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanethioate.

The characteristics of this chemical are as below: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)#H bond acceptors: 7; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 185.13 ; (9)Index of Refraction: 1.842; (10)Molar Refractivity: 89.82 cm3; (11)Molar Volume: 202.3 cm3; (12)Polarizability: 35.6 ×10-24 cm3; (13)Surface Tension: 80 dyne/cm; (14)Density: 1.73 g/cm3; (15)Flash Point: 295.6 °C; (16)Enthalpy of Vaporization: 84.9 kJ/mol; (17)Boiling Point: 565.2 °C at 760 mmHg; (18)Vapour Pressure: 8.51E-13 mmHg at 25°C.

When you are dealing with this chemical, you should be careful. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and gloves to prevent contacting directly with this chemical. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
 
In addition, you could convert the following datas into the molecular structure:
(1)SMILES:CON=C(c1nc(sn1)N)C(=O)Sc2nc3ccccc3s2
(2)InChI:InChI=1/C12H9N5O2S3/c1-19-16-8(9-15-11(13)22-17-9)10(18)21-12-14-6-4-2-3-5-7(6)20-12/h2-5H,1H3,(H2,13,15,17)/b16-8-
(3)InChIKey:XJESSAAEFWMELV-PXNMLYILBY

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