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| CAS No.: | 89604-91-1 |
|---|---|
| Name: | (S)-2-Benzothiazolyl (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminothioacetate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C12H9N5O2S3 |
| Molecular Weight: | 351.434 |
| Synonyms: | 1,2,4-Thiadiazole-3-ethanethioicacid, 5-amino-a-(methoxyimino)-,S-2-benzothiazolyl ester, (Z)-; |
| EINECS: | 453-580-6 |
| Density: | 1.73 g/cm3 |
| Melting Point: | 164-165 °C |
| Boiling Point: | 565.2 °C at 760 mmHg |
| Flash Point: | 295.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 184.08000 |
| LogP: | 3.06810 |
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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