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Inherent Properties, Identifiers and References
ChemSpider ID: 5189451
Empirical Formula: C25H20N4OS
Molecular Weight: 424.5175
Nominal Mass: 424 Da
Average Mass: 424.5175 Da
Monoisotopic Mass: 424.135781 Da
Systematic Name: 2-(1,3-benzothiazol-2-yl)-5-phenyl-4-{[(2-phenylethyl)amino]methy​lidene}-2,4-dihydro-3H-pyrazol-3-one
SMILES: O=C4C(=CNCCc1ccccc1)C(=N/N4c2nc3ccccc3s2)\c5ccccc5 Copy
InChI: InChI=1/C25H20N4OS/c30-24-20(17-26-16-15-18-9-3-1-4-10-18)23(19-1​1-5-2-6-12-19)28-29(24)25-27-21-13-7-8-14-22(21)31-25/h1-14,17,26​H,15-16H2 Copy
InChIKey: ROOWQNFYRBVDOT-UHFFFAOYAN
Std. InChI: InChI=1S/C25H20N4OS/c30-24-20(17-26-16-15-18-9-3-1-4-10-18)23(19-​11-5-2-6-12-19)28-29(24)25-27-21-13-7-8-14-22(21)31-25/h1-14,17,2​6H,15-16H2 Copy
Std. InChIKey: ROOWQNFYRBVDOT-UHFFFAOYSA-N
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SimBioSys LASSO