3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanenitrile

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)-3-(3-methoxyphenyl)propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-1-pyrazolidinyl)-3-(3-methoxyphenyl)propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxopyrazolidin-1-yl)-3-(3-methoxyphenyl)propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-keto-pyrazolidin-1-yl)-3-(3-methoxyphenyl)propionitrile Formula: C20H17N5O2S MolecularWeight: 391.44628

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4

Isomeric SMILES

COC1=CC=CC(=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)N4C(=N)CC(=O)N4

InChI

InChI=1S/C20H17N5O2S/c1-27-13-6-4-5-12(9-13)19(25-17(22)10-18(26)24-25)14(11-21)20-23-15-7-2-3-8-16(15)28-20/h2-9,14,19,22H,10H2,1H3,(H,24,26)