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89605-09-4

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Basic Information
CAS No.: 89605-09-4
Name: (S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate
Molecular Structure:
Molecular Structure of 89605-09-4 ((S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate)
Formula: C18H18N4O4S3
Molecular Weight: 450.56
Synonyms: Aceticacid, [[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-,1,1-dimethylethyl ester (9CI);Acetic acid,[[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-,1,1-dimethylethyl ester, (Z)-;
Density: 1.49g/cm3
Boiling Point: 617.9oC at 760 mmHg
Flash Point: 327.5oC
PSA: 198.54000
LogP: 4.29750
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Chemistry

Molecular Structure of 2-Mercaptobenzothazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonylmethoxyimino)acetate (CAS No.89605-09-4):

Molecular Formula: C18H18N4O4S3 
Molecular Weight: 450.55
CAS No: 89605-09-4
H bond acceptors: 8
H bond donors: 2
Freely Rotating Bonds: 9
Polar Surface Area: 198.54 Å2
Index of Refraction: 1.702
Molar Refractivity: 116.82 cm3
Molar Volume: 301.4 cm3
Surface Tension: 60.8 dyne/cm
Density: 1.49 g/cm3
Flash Point: 327.5 °C
Enthalpy of Vaporization: 91.62 kJ/mol
Boiling Point: 617.9 °C at 760 mmHg
Vapour Pressure: 3.4E-15 mmHg at 25°C
InChI: InChI=1/C18H18N4O4S3/c1-18(2,3)26-13(23)8-25-22-14(11-9-27-16(19)20-11)15(24)29-17-21-10-6-4-5-7-12(10)28-17/h4-7,9H,8H2,1-3H3,(H2,19,20)/b22-14+
InChIKey: KVKDHRUVQQPKCW-HYARGMPZBK
Std. InChI: InChI=1S/C18H18N4O4S3/c1-18(2,3)26-13(23)8-25-22-14(11-9-27-16(19)20-11)15(24)29-17-21-10-6-4-5-7-12(10)28-17/h4-7,9H,8H2,1-3H3,(H2,19,20)/b22-14+
Std. InChIKey: KVKDHRUVQQPKCW-HYARGMPZSA-N

Specification

  2-Mercaptobenzothazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonylmethoxyimino)acetate (CAS No.89605-09-4), its synonyms are Acetic acid, 2-[[[(1E)-1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-, 1,1-dimethylethyl ester ; tert-Butyl ({[(1E)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)acetate .