4-methyl-2-oxidanylidene-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate; nickel(2+); dihydrate

Systemtic Name: 4-methyl-2-oxidanylidene-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate; nickel(2+); dihydrate Openeye Name: nickelous 4-methyl-2-oxo-8-[(Z)-(4-phenylthiazol-2-yl)iminomethyl]chromen-7-olate dihydrate CAS Name: 4-methyl-2-oxo-8-[(Z)-(4-phenyl-2-thiazolyl)iminomethyl]-1-benzopyran-7-olate; nickel(2+); dihydrate IUPAC Name: 4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate; nickel(2+); dihydrate Traditional Name: nickelous 2-keto-4-methyl-8-[(Z)-(4-phenylthiazol-2-yl)iminomethyl]chromen-7-olate dihydrate Formula: C40H30N4NiO8S2 MolecularWeight: 817.5116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)OC2=C1C=CC(=C2C=NC3=NC(=CS3)C4=CC=CC=C4)[O-].CC1=CC(=O)OC2=C1C=CC(=C2C=NC3=NC(=CS3)C4=CC=CC=C4)[O-].O.O.[Ni+2]

Isomeric SMILES

CC1=CC(=O)OC2=C1C=CC(=C2/C=N\C3=NC(=CS3)C4=CC=CC=C4)[O-].CC1=CC(=O)OC2=C1C=CC(=C2/C=N\C3=NC(=CS3)C4=CC=CC=C4)[O-].O.O.[Ni+2]

InChI

InChI=1S/2C20H14N2O3S.Ni.2H2O/c2*1-12-9-18(24)25-19-14(12)7-8-17(23)15(19)10-21-20-22-16(11-26-20)13-5-3-2-4-6-13;;;/h2*2-11,23H,1H3;;2*1H2/q;;+2;;/p-2/b2*21-10-;;;