5-[[4-[3-(octadeca-1,3,5,7,9,11,13,15,17-nonaynylcarbamoyl)phenyl]sulfanyl-5-oxidanylidene-1-phenyl-4H-pyrazol-3-yl]amino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[4-[3-(octadeca-1,3,5,7,9,11,13,15,17-nonaynylcarbamoyl)phenyl]sulfanyl-5-oxidanylidene-1-phenyl-4H-pyrazol-3-yl]amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[4-[3-(octadeca-1,3,5,7,9,11,13,15,17-nonaynylcarbamoyl)phenyl]sulfanyl-5-oxo-1-phenyl-4H-pyrazol-3-yl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[4-[[3-[(octadeca-1,3,5,7,9,11,13,15,17-nonaynylamino)-oxomethyl]phenyl]thio]-5-oxo-1-phenyl-4H-pyrazol-3-yl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[4-[3-(octadeca-1,3,5,7,9,11,13,15,17-nonaynylcarbamoyl)phenyl]sulfanyl-5-oxo-1-phenyl-4H-pyrazol-3-yl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[5-keto-4-[[3-(octadeca-1,3,5,7,9,11,13,15,17-nonaynylcarbamoyl)phenyl]thio]-1-phenyl-2-pyrazolin-3-yl]amino]isophthalic acid Formula: C42H18N4O6S MolecularWeight: 706.68052

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Descriptors Computed from Structure

Canonical SMILES:

C#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=O)C1=CC(=CC=C1)SC2C(=NN(C2=O)C3=CC=CC=C3)NC4=CC(=CC(=C4)C(=O)O)C(=O)O

Isomeric SMILES

C#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=O)C1=CC(=CC=C1)SC2C(=NN(C2=O)C3=CC=CC=C3)NC4=CC(=CC(=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C42H18N4O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-43-39(47)31-22-21-25-36(30-31)53-37-38(45-46(40(37)48)35-23-18-17-19-24-35)44-34-28-32(41(49)50)27-33(29-34)42(51)52/h1,17-19,21-25,27-30,37H,(H,43,47)(H,44,45)(H,49,50)(H,51,52)