(E)-5-(1,3-benzothiazol-2-yl)-6-(4-methyl-3-nitro-phenyl)hex-5-enoic acid

Systemtic Name: (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methyl-3-nitro-phenyl)hex-5-enoic acid Openeye Name: (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methyl-3-nitro-phenyl)hex-5-enoic acid CAS Name: (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methyl-3-nitrophenyl)-5-hexenoic acid IUPAC Name: (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methyl-3-nitrophenyl)hex-5-enoic acid Traditional Name: (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methyl-3-nitro-phenyl)hex-5-enoic acid Formula: C20H18N2O4S MolecularWeight: 382.43292

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18N2O4S/c1-13-9-10-14(12-17(13)22(25)26)11-15(5-4-8-19(23)24)20-21-16-6-2-3-7-18(16)27-20/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,23,24)/b15-11+