(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methyl-4-pyrrolidin-1-yl-phenyl)prop-2-enoic acid

Systemtic Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methyl-4-pyrrolidin-1-yl-phenyl)prop-2-enoic acid Openeye Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methyl-4-pyrrolidin-1-yl-phenyl)prop-2-enoic acid CAS Name: (E)-2-(1,3-benzoxazol-2-ylthio)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]-2-propenoic acid IUPAC Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enoic acid Traditional Name: (E)-2-(1,3-benzoxazol-2-ylthio)-3-(3-methyl-4-pyrrolidino-phenyl)acrylic acid Formula: C21H20N2O3S MolecularWeight: 380.4601

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C=C(C(=O)O)SC2=NC3=CC=CC=C3O2)N4CCCC4

Isomeric SMILES

CC1=C(C=CC(=C1)/C=C(\C(=O)O)/SC2=NC3=CC=CC=C3O2)N4CCCC4

InChI

InChI=1S/C21H20N2O3S/c1-14-12-15(8-9-17(14)23-10-4-5-11-23)13-19(20(24)25)27-21-22-16-6-2-3-7-18(16)26-21/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,24,25)/b19-13+