3-[3-(3-bromophenyl)-4-[(E)-(4-oxidanidyl-6-oxidanylidene-2-sulfanylidene-pyrimidin-5-ylidene)methyl]pyrazol-1-yl]propanoate

Systemtic Name: 3-[3-(3-bromophenyl)-4-[(E)-(4-oxidanidyl-6-oxidanylidene-2-sulfanylidene-pyrimidin-5-ylidene)methyl]pyrazol-1-yl]propanoate Openeye Name: 3-[3-(3-bromophenyl)-4-[(E)-(4-oxido-6-oxo-2-thioxo-pyrimidin-5-ylidene)methyl]pyrazol-1-yl]propanoate CAS Name: 3-[3-(3-bromophenyl)-4-[(E)-(4-oxido-6-oxo-2-sulfanylidene-5-pyrimidinylidene)methyl]-1-pyrazolyl]propanoate IUPAC Name: 3-[3-(3-bromophenyl)-4-[(E)-(4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene)methyl]pyrazol-1-yl]propanoate Traditional Name: 3-[3-(3-bromophenyl)-4-[(E)-(6-keto-4-oxido-2-thioxo-pyrimidin-5-ylidene)methyl]pyrazol-1-yl]propionate Formula: C17H11BrN4O4S-2 MolecularWeight: 447.26264

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)Br)C2=NN(C=C2C=C3C(=O)NC(=S)N=C3[O-])CCC(=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)Br)C2=NN(C=C2/C=C\3/C(=O)NC(=S)N=C3[O-])CCC(=O)[O-]

InChI

InChI=1S/C17H13BrN4O4S/c18-11-3-1-2-9(6-11)14-10(8-22(21-14)5-4-13(23)24)7-12-15(25)19-17(27)20-16(12)26/h1-3,6-8H,4-5H2,(H,23,24)(H2,19,20,25,26,27)/p-2