Tolrestat (82964-04-3)

The Tolrestat, with the cas registry number of 82964-04-3, is also known as Glycine, N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methyl- and Alredase. This chemical's molecular formula is C₁₆H₁₄F₃NO₃S and formula weight is 357.35. What's more, both its IUPAC name and systematic name are the same which is called N-{[6-Methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbothioyl}-N-methylglycine. This chemical's classification code is enzyme inhibitors and inhibitor [aldose reductase]. As an aldose reductase inhibitor, Tolrestatwhich was approved for the control of certain diabetic complications.

Physical properties about this chemical are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.86 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 87.59 cm³; (15)Molar Volume: 255.3 cm³; (16)Surface Tension: 49.9 dyne/cm; (17)Density: 1.399 g/cm³; (18)Flash Point: 255 °C; (19)Enthalpy of Vaporization: 80.69 kJ/mol; (20)Boiling Point: 498.1 °C at 760 mmHg; (21)Vapour Pressure: 9.69E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC
(2)InChI: InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
(3)InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N