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246035-38-1

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Basic Information
CAS No.: 246035-38-1
Name: (S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate
Article Data: 1
Molecular Structure:
Molecular Structure of 246035-38-1 ((S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate)
Formula: C15H12N4O4S3
Molecular Weight: 408.483
Synonyms: Aceticacid, [[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-,methyl ester (9CI);S-2-Benzothiazolyl (Z) -2-(2-Aminothiazol-4-yl)-2-Methoxycarbonylmethoxy iminothioacetate( MICA ESTER );
Density: 1.636 g/cm3
Boiling Point: 610.999 °C at 760 mmHg
Flash Point: 323.321 °C
PSA: 198.54000
LogP: 3.12880
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Specification

The (S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate, with the CAS registry number 246035-38-1, has the systematic name of methyl ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)acetate. And the molecular formula of this chemical is C15H12N4O4S3.

The physical properties of (S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate are as followings: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 399; (6)ACD/BCF (pH 7.4): 399; (7)ACD/KOC (pH 5.5): 2533; (8)ACD/KOC (pH 7.4): 2533; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 198.54 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 102.835 cm3; (15)Molar Volume: 249.606 cm3; (16)Polarizability: 40.767×10-24cm3; (17)Surface Tension: 71.656 dyne/cm; (18)Density: 1.636 g/cm3; (19)Flash Point: 323.321 °C; (20)Enthalpy of Vaporization: 90.729 kJ/mol; (21)Boiling Point: 610.999 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CO\N=C(\c1nc(sc1)N)C(=O)Sc2nc3ccccc3s2
(2)InChI: InChI=1/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)/b19-12-
(3)InChIKey: OAMJLTUHASKYSM-UNOMPAQXBJ