(E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-propan-2-yl-phenyl)pent-4-enoic acid

Systemtic Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-propan-2-yl-phenyl)pent-4-enoic acid Openeye Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4-isopropyl-3-nitro-phenyl)pent-4-enoic acid CAS Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-propan-2-ylphenyl)-4-pentenoic acid IUPAC Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-propan-2-ylphenyl)pent-4-enoic acid Traditional Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4-isopropyl-3-nitro-phenyl)pent-4-enoic acid Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N2O4S/c1-13(2)16-9-7-14(12-18(16)23(26)27)11-15(8-10-20(24)25)21-22-17-5-3-4-6-19(17)28-21/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25)/b15-11+