(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate CAS Name: 2-[(1,3-benzoxazol-2-ylthio)methyl]benzoic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate Traditional Name: 2-[(1,3-benzoxazol-2-ylthio)methyl]benzoic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C21H17N3O4S MolecularWeight: 407.44238

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=CC=CC=C1CSC2=NC3=CC=CC=C3O2

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=CC=CC=C1CSC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C21H17N3O4S/c1-13(23)16(10-22)18(25)11-27-20(26)15-7-3-2-6-14(15)12-29-21-24-17-8-4-5-9-19(17)28-21/h2-9,16,23H,11-12H2,1H3