(E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-4-oxidanylidene-but-2-enoic acid

Systemtic Name: (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-4-oxidanylidene-but-2-enoic acid Openeye Name: (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-4-oxo-but-2-enoic acid CAS Name: (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-2-butenoic acid IUPAC Name: (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxobut-2-enoic acid Traditional Name: (E)-4-(1,3-benzodioxol-5-yl)-4-keto-3-(4-methoxy-3-methyl-benzyl)-2-piazthiol-5-yl-but-2-enoic acid Formula: C26H20N2O6S MolecularWeight: 488.5118

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)CC(=C(C2=CC3=NSN=C3C=C2)C(=O)O)C(=O)C4=CC5=C(C=C4)OCO5)OC

Isomeric SMILES

CC1=C(C=CC(=C1)C/C(=C(/C2=CC3=NSN=C3C=C2)\C(=O)O)/C(=O)C4=CC5=C(C=C4)OCO5)OC

InChI

InChI=1S/C26H20N2O6S/c1-14-9-15(3-7-21(14)32-2)10-18(25(29)17-5-8-22-23(12-17)34-13-33-22)24(26(30)31)16-4-6-19-20(11-16)28-35-27-19/h3-9,11-12H,10,13H2,1-2H3,(H,30,31)/b24-18+