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

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-propan-2-yl-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-isopropyl-3-nitro-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-propan-2-ylphenyl)-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-propan-2-ylphenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-isopropyl-3-nitro-phenyl)but-3-enoic acid Formula: C20H18N2O4S MolecularWeight: 382.43292

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18N2O4S/c1-12(2)15-8-7-13(10-17(15)22(25)26)9-14(11-19(23)24)20-21-16-5-3-4-6-18(16)27-20/h3-10,12H,11H2,1-2H3,(H,23,24)/b14-9+