methyl 4-[1-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethyl]benzoate

Systemtic Name: methyl 4-[1-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethyl]benzoate Openeye Name: methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyano-1-(5-imino-3-oxo-pyrazolidin-1-yl)ethyl]benzoate CAS Name: 4-[2-(1,3-benzothiazol-2-yl)-2-cyano-1-(5-imino-3-oxo-1-pyrazolidinyl)ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyano-1-(5-imino-3-oxopyrazolidin-1-yl)ethyl]benzoate Traditional Name: 4-[2-(1,3-benzothiazol-2-yl)-2-cyano-1-(5-imino-3-keto-pyrazolidin-1-yl)ethyl]benzoic acid methyl ester Formula: C21H17N5O3S MolecularWeight: 419.45638

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N5O3S/c1-29-21(28)13-8-6-12(7-9-13)19(26-17(23)10-18(27)25-26)14(11-22)20-24-15-4-2-3-5-16(15)30-20/h2-9,14,19,23H,10H2,1H3,(H,25,27)