(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methyl-3-nitro-phenyl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methyl-3-nitro-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methyl-3-nitro-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methyl-3-nitrophenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methyl-3-nitrophenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methyl-3-nitro-phenyl)but-3-enoic acid Formula: C18H14N2O4S MolecularWeight: 354.37976

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)[N+](=O)[O-]

InChI

InChI=1S/C18H14N2O4S/c1-11-6-7-12(9-15(11)20(23)24)8-13(10-17(21)22)18-19-14-4-2-3-5-16(14)25-18/h2-9H,10H2,1H3,(H,21,22)/b13-8+