(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-nitro-2-pyrrolidin-1-yl-phenyl)prop-2-enoic acid

Systemtic Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-nitro-2-pyrrolidin-1-yl-phenyl)prop-2-enoic acid Openeye Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-nitro-2-pyrrolidin-1-yl-phenyl)prop-2-enoic acid CAS Name: (E)-2-(1,3-benzoxazol-2-ylthio)-3-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-propenoic acid IUPAC Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-nitro-2-pyrrolidin-1-ylphenyl)prop-2-enoic acid Traditional Name: (E)-2-(1,3-benzoxazol-2-ylthio)-3-(5-nitro-2-pyrrolidino-phenyl)acrylic acid Formula: C20H17N3O5S MolecularWeight: 411.43108

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C=C(C(=O)O)SC3=NC4=CC=CC=C4O3

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])/C=C(\C(=O)O)/SC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C20H17N3O5S/c24-19(25)18(29-20-21-15-5-1-2-6-17(15)28-20)12-13-11-14(23(26)27)7-8-16(13)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10H2,(H,24,25)/b18-12+