(E)-but-2-enedioic acid; N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

Systemtic Name: (E)-but-2-enedioic acid; N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide Openeye Name: fumaric acid; N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide CAS Name: (E)-2-butenedioic acid; N-[2-(methylthio)phenyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide IUPAC Name: (E)-but-2-enedioic acid; N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide Traditional Name: fumaric acid; N-[2-(methylthio)phenyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide Formula: C19H21N3O5S MolecularWeight: 403.45214

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)C2CCC3=C(C2)NC=N3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)C2CCC3=C(C2)NC=N3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H17N3OS.C4H4O4/c1-20-14-5-3-2-4-12(14)18-15(19)10-6-7-11-13(8-10)17-9-16-11;5-3(6)1-2-4(7)8/h2-5,9-10H,6-8H2,1H3,(H,16,17)(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+