(E)-but-2-enedioic acid; 2-(4-methylphenyl)-5H-1,5-benzothiazepin-4-one

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methylphenyl)-5H-1,5-benzothiazepin-4-one Openeye Name: fumaric acid; 2-(p-tolyl)-5H-1,5-benzothiazepin-4-one CAS Name: (E)-2-butenedioic acid; 2-(4-methylphenyl)-5H-1,5-benzothiazepin-4-one IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methylphenyl)-5H-1,5-benzothiazepin-4-one Traditional Name: fumaric acid; 2-(p-tolyl)-5H-1,5-benzothiazepin-4-one Formula: C20H17NO5S MolecularWeight: 383.41768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(=O)NC3=CC=CC=C3S2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC(=O)NC3=CC=CC=C3S2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H13NOS.C4H4O4/c1-11-6-8-12(9-7-11)15-10-16(18)17-13-4-2-3-5-14(13)19-15;5-3(6)1-2-4(7)8/h2-10H,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+