3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-[4-(4-methoxyphenyl)-1-phenyl-pyrazol-3-yl]propanenitrile

Systemtic Name: 3-(5-azanylidene-3-oxidanylidene-pyrazolidin-1-yl)-2-(1,3-benzothiazol-2-yl)-3-[4-(4-methoxyphenyl)-1-phenyl-pyrazol-3-yl]propanenitrile Openeye Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-pyrazolidin-1-yl)-3-[4-(4-methoxyphenyl)-1-phenyl-pyrazol-3-yl]propanenitrile CAS Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxo-1-pyrazolidinyl)-3-[4-(4-methoxyphenyl)-1-phenyl-3-pyrazolyl]propanenitrile IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-oxopyrazolidin-1-yl)-3-[4-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]propanenitrile Traditional Name: 2-(1,3-benzothiazol-2-yl)-3-(5-imino-3-keto-pyrazolidin-1-yl)-3-[4-(4-methoxyphenyl)-1-phenyl-pyrazol-3-yl]propionitrile Formula: C29H23N7O2S MolecularWeight: 533.60362

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CN(N=C2C(C(C#N)C3=NC4=CC=CC=C4S3)N5C(=N)CC(=O)N5)C6=CC=CC=C6

Isomeric SMILES

COC1=CC=C(C=C1)C2=CN(N=C2C(C(C#N)C3=NC4=CC=CC=C4S3)N5C(=N)CC(=O)N5)C6=CC=CC=C6

InChI

InChI=1S/C29H23N7O2S/c1-38-20-13-11-18(12-14-20)22-17-35(19-7-3-2-4-8-19)34-27(22)28(36-25(31)15-26(37)33-36)21(16-30)29-32-23-9-5-6-10-24(23)39-29/h2-14,17,21,28,31H,15H2,1H3,(H,33,37)