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

Systemtic Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2-methyl-4-pyrrolidin-1-yl-phenyl)prop-2-enoic acid Openeye Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2-methyl-4-pyrrolidin-1-yl-phenyl)prop-2-enoic acid CAS Name: (E)-2-(1,3-benzoxazol-2-ylthio)-3-[2-methyl-4-(1-pyrrolidinyl)phenyl]-2-propenoic acid IUPAC Name: (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enoic acid Traditional Name: (E)-2-(1,3-benzoxazol-2-ylthio)-3-(2-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)N2CCCC2)C=C(C(=O)O)SC3=NC4=CC=CC=C4O3

Isomeric SMILES

CC1=C(C=CC(=C1)N2CCCC2)/C=C(\C(=O)O)/SC3=NC4=CC=CC=C4O3

InChI

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