(E)-but-2-enedioic acid; 4-[3-(tert-butylamino)-2-oxidanyl-propoxy]-2-phenyl-1,3-thiazole-5-carbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-[3-(tert-butylamino)-2-oxidanyl-propoxy]-2-phenyl-1,3-thiazole-5-carbonitrile Openeye Name: 4-[3-(tert-butylamino)-2-hydroxy-propoxy]-2-phenyl-thiazole-5-carbonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-5-thiazolecarbonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-phenyl-1,3-thiazole-5-carbonitrile Traditional Name: 4-[3-(tert-butylamino)-2-hydroxy-propoxy]-2-phenyl-thiazole-5-carbonitrile; fumaric acid Formula: C21H25N3O6S MolecularWeight: 447.5047

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(COC1=C(SC(=N1)C2=CC=CC=C2)C#N)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)NCC(COC1=C(SC(=N1)C2=CC=CC=C2)C#N)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H21N3O2S.C4H4O4/c1-17(2,3)19-10-13(21)11-22-15-14(9-18)23-16(20-15)12-7-5-4-6-8-12;5-3(6)1-2-4(7)8/h4-8,13,19,21H,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+