3-[(2Z)-2-[(Z)-3-cyano-4-pyrrolidin-1-yl-4-sulfanylidene-but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[(Z)-3-cyano-4-pyrrolidin-1-yl-4-sulfanylidene-but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[(Z)-3-cyano-4-pyrrolidin-1-yl-4-thioxo-but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-2-[(Z)-3-cyano-4-(1-pyrrolidinyl)-4-sulfanylidenebut-2-enylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(Z)-3-cyano-4-pyrrolidin-1-yl-4-sulfanylidenebut-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[(Z)-3-cyano-4-pyrrolidino-4-thioxo-but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C19H21N3O4S2 MolecularWeight: 419.51774

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=S)C(=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C#N

Isomeric SMILES

C1CCN(C1)C(=S)/C(=C\C=C/2\N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)/C#N

InChI

InChI=1S/C19H21N3O4S2/c20-14-15(19(27)21-10-3-4-11-21)8-9-18-22(12-5-13-28(23,24)25)16-6-1-2-7-17(16)26-18/h1-2,6-9H,3-5,10-13H2,(H,23,24,25)/b15-8-,18-9-