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

Systemtic Name: (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoranyl-4-methoxy-phenyl)methyl]-4-oxidanylidene-4-(4-phenylmethoxyphenyl)but-2-enoic acid Openeye Name: (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-benzyloxyphenyl)-3-[(3-fluoro-4-methoxy-phenyl)methyl]-4-oxo-but-2-enoic acid CAS Name: (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)-2-butenoic acid IUPAC Name: (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid Traditional Name: (E)-4-(4-benzoxyphenyl)-3-(3-fluoro-4-methoxy-benzyl)-4-keto-2-piazthiol-5-yl-but-2-enoic acid Formula: C31H23FN2O5S MolecularWeight: 554.588123

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC(=C(C2=CC3=NSN=C3C=C2)C(=O)O)C(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)F

Isomeric SMILES

COC1=C(C=C(C=C1)C/C(=C(/C2=CC3=NSN=C3C=C2)\C(=O)O)/C(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)F

InChI

InChI=1S/C31H23FN2O5S/c1-38-28-14-7-20(16-25(28)32)15-24(29(31(36)37)22-10-13-26-27(17-22)34-40-33-26)30(35)21-8-11-23(12-9-21)39-18-19-5-3-2-4-6-19/h2-14,16-17H,15,18H2,1H3,(H,36,37)/b29-24+