5-[[4-[5-ethoxy-4-(octadecan-3-ylcarbamoylsulfanyl)-3-oxidanylidene-1H-pyrazol-2-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[4-[5-ethoxy-4-(octadecan-3-ylcarbamoylsulfanyl)-3-oxidanylidene-1H-pyrazol-2-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[4-[5-ethoxy-4-(1-ethylhexadecylcarbamoylsulfanyl)-3-oxo-1H-pyrazol-2-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid CAS Name: 5-[[4-[5-ethoxy-4-[[(octadecan-3-ylamino)-oxomethyl]thio]-3-oxo-1H-pyrazol-2-yl]anilino]-oxomethyl]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[4-[5-ethoxy-4-(octadecan-3-ylcarbamoylsulfanyl)-3-oxo-1H-pyrazol-2-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[4-[3-ethoxy-4-(1-ethylhexadecylcarbamoylthio)-5-keto-3-pyrazolin-1-yl]phenyl]carbamoyl]isophthalic acid Formula: C39H54N4O8S MolecularWeight: 738.93306

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(CC)NC(=O)SC1=C(NN(C1=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)C(=O)O)C(=O)O)OCC

Isomeric SMILES

CCCCCCCCCCCCCCCC(CC)NC(=O)SC1=C(NN(C1=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)C(=O)O)C(=O)O)OCC

InChI

InChI=1S/C39H54N4O8S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-30(5-2)41-39(50)52-33-35(51-6-3)42-43(36(33)45)32-22-20-31(21-23-32)40-34(44)27-24-28(37(46)47)26-29(25-27)38(48)49/h20-26,30,42H,4-19H2,1-3H3,(H,40,44)(H,41,50)(H,46,47)(H,48,49)