2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]azaniumyl]methyl]-1,3-thiazole-4-carboxylate

Systemtic Name: 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]azaniumyl]methyl]-1,3-thiazole-4-carboxylate Openeye Name: 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]ammonio]methyl]thiazole-4-carboxylate CAS Name: 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]ammonio]methyl]-4-thiazolecarboxylate IUPAC Name: 2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]azaniumyl]methyl]-1,3-thiazole-4-carboxylate Traditional Name: 2-[[(4-tert-butylbenzyl)-(4-fluorobenzyl)ammonio]methyl]thiazole-4-carboxylate Formula: C23H25FN2O2S MolecularWeight: 412.520203

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C[NH+](CC2=CC=C(C=C2)F)CC3=NC(=CS3)C(=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C[NH+](CC2=CC=C(C=C2)F)CC3=NC(=CS3)C(=O)[O-]

InChI

InChI=1S/C23H25FN2O2S/c1-23(2,3)18-8-4-16(5-9-18)12-26(13-17-6-10-19(24)11-7-17)14-21-25-20(15-29-21)22(27)28/h4-11,15H,12-14H2,1-3H3,(H,27,28)