(2Z)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxidanylidene-butanenitrile

Systemtic Name: (2Z)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxidanylidene-butanenitrile Openeye Name: (2Z)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-butanenitrile CAS Name: (2Z)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile IUPAC Name: (2Z)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile Traditional Name: (2Z)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-3-keto-2-(3-methyl-1,3-benzothiazol-2-ylidene)butyronitrile Formula: C21H18N2O3S2 MolecularWeight: 410.50922

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2SC1=C(C#N)C(=O)CSC3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CN\1C2=CC=CC=C2S/C1=C(/C#N)\C(=O)CSC3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H18N2O3S2/c1-23-16-5-2-3-6-20(16)28-21(23)15(12-22)17(24)13-27-14-7-8-18-19(11-14)26-10-4-9-25-18/h2-3,5-8,11H,4,9-10,13H2,1H3/b21-15-