(E)-but-2-enedioic acid; 7-chloranyl-1-(methylsulfanylmethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine

Systemtic Name: (E)-but-2-enedioic acid; 7-chloranyl-1-(methylsulfanylmethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine Openeye Name: 7-chloro-1-(methylsulfanylmethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 7-chloro-1-[(methylthio)methyl]-5-phenyl-2,3-dihydro-1,4-benzodiazepine IUPAC Name: (E)-but-2-enedioic acid; 7-chloro-1-(methylsulfanylmethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine Traditional Name: 7-chloro-1-[(methylthio)methyl]-5-phenyl-2,3-dihydro-1,4-benzodiazepine; fumaric acid Formula: C21H21ClN2O4S MolecularWeight: 432.92044

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Descriptors Computed from Structure

Canonical SMILES:

CSCN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CSCN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17ClN2S.C4H4O4/c1-21-12-20-10-9-19-17(13-5-3-2-4-6-13)15-11-14(18)7-8-16(15)20;5-3(6)1-2-4(7)8/h2-8,11H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+