[3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 4-nitrobenzoate

Systemtic Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 4-nitrobenzoate Openeye Name: [3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)phenyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] ester IUPAC Name: [3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)phenyl] ester Formula: C20H19N3O4S MolecularWeight: 397.44756

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(NC(=S)N1C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])(C)C

Isomeric SMILES

CC1=CC(NC(=S)N1C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])(C)C

InChI

InChI=1S/C20H19N3O4S/c1-13-12-20(2,3)21-19(28)22(13)16-5-4-6-17(11-16)27-18(24)14-7-9-15(10-8-14)23(25)26/h4-12H,1-3H3,(H,21,28)