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436811-21-1

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Basic Information
CAS No.: 436811-21-1
Name: [2-(BENZOTHIAZOL-2-YLAMINO)-5-OXO-4,5-DIHYDRO-3 H-IMIDAZOL-4-YL]-ACETIC ACID
Molecular Structure:
Molecular Structure of 436811-21-1 ([2-(BENZOTHIAZOL-2-YLAMINO)-5-OXO-4,5-DIHYDRO-3 H-IMIDAZOL-4-YL]-ACETIC ACID)
Formula: C12H9N4O3S
Molecular Weight: 289.2904
Synonyms: 2-[(4S)-2-(benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetate;
Density: 1.75±0.1 g/cm3(Predicted)
Boiling Point: 531.5±42.0 °C(Predicted)
Hazard Symbols: IrritantXi
PSA: 131.92000
LogP: 0.87470
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Specification

The 2-[(4R)-2-(Benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetate, with the CAS registry number 436811-21-1, has the molecular formula C12H9N4O3S. Besides, its molecular weight is 289.2904. Its systematic name is called [(4R)-2-(1,3-benzothiazol-2-ylamino)-5-oxo-4,5-dihydro-1H-imidazol-4-yl]acetate. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes. 

Physical properties of 2-[(4R)-2-(Benzothiazol-2-ylamino)-5-oxo-1,4-dihydroimidazol-4-yl]acetate: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.27; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 114.34 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)C[C@H]1/N=C(\NC1=O)Nc2nc3ccccc3s2
(2)InChI: InChI=1/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)/p-1/t7-/m1/s1
(3)InChIKey: OOKBFPXIGJABNN-BRXZMLOABP