[(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-3-cyano-2-oxidanylidene-propyl] 4-tert-butylbenzoate

Systemtic Name: [(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-3-cyano-2-oxidanylidene-propyl] 4-tert-butylbenzoate Openeye Name: [(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-3-cyano-2-oxo-propyl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-3-cyano-2-oxopropyl] ester IUPAC Name: [(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-3-cyano-2-oxopropyl] 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-3-cyano-2-keto-propyl] ester Formula: C22H20N2O3S MolecularWeight: 392.4708

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)OCC(=O)C(=C2NC3=CC=CC=C3S2)C#N

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OCC(=O)/C(=C/2\NC3=CC=CC=C3S2)/C#N

InChI

InChI=1S/C22H20N2O3S/c1-22(2,3)15-10-8-14(9-11-15)21(26)27-13-18(25)16(12-23)20-24-17-6-4-5-7-19(17)28-20/h4-11,24H,13H2,1-3H3/b20-16+