2-(6-Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-[({2-[4-(2-Methyl-3-Oxo-3,7-Dihydroimidazo[1,2-a]Pyrazin-6-Yl)Phenoxy]Ethyl}Carbamothioyl)Amino]Benzoic Acid
[CAS# 133118-06-6]

Identification

• Name: 2-(6-Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-[({2-[4-(2-Methyl-3-Oxo-3,7-Dihydroimidazo[1,2-a]Pyrazin-6-Yl)Phenoxy]Ethyl}Carbamothioyl)Amino]Benzoic Acid
• Molecular Formula: C₃₆H₂₇N₅O₇S
• Molecular Weight: 673.69
• CAS Registry Number: 133118-06-6
• SMILES: Cc1c(=O)n-2cc([nH]cc2n1)c3ccc(cc3)OCCNC(=S)Nc4ccc(c(c4)C(=O)O)c5c6ccc(cc6oc-7cc(=O)ccc57)O
• InChI: 1S/C36H27N5O7S/c1-19-34(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)47-13-12-37-36(49)40-21-4-9-25(28(14-21)35(45)46)33-26-10-5-22(42)15-30(26)48-31-16-23(43)6-11-27(31)33/h2-11,14-18,38,42H,12-13H2,1H3,(H,45,46)(H2,37,40,49)
• InChIKey: YYUZSXBBPFXFGS-UHFFFAOYSA-N

Properties

• Density: 1.504g/cm³ (Cal.)
• Boiling point: 913.45°C at 760 mmHg (Cal.)
• Flash point: 506.236°C (Cal.)
• Refractive index: 1.742 (Cal.)