4-[[(Z)-1-[1-methyl-4-oxidanyl-5-(4-pentylphenyl)pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

Systemtic Name: 4-[[(Z)-1-[1-methyl-4-oxidanyl-5-(4-pentylphenyl)pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid Openeye Name: 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-pentylphenyl)pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid CAS Name: 4-[[[(2Z)-2-[1-[4-hydroxy-1-methyl-5-(4-pentylphenyl)-3-pyrazolyl]ethylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-pentylphenyl)pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid Traditional Name: 4-[[(Z)-1-[5-(4-amylphenyl)-4-hydroxy-1-methyl-pyrazol-3-yl]ethylideneamino]thiocarbamoylamino]benzoic acid Formula: C25H29N5O3S MolecularWeight: 479.59446

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C2=C(C(=NN2C)C(=NNC(=S)NC3=CC=C(C=C3)C(=O)O)C)O

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C2=C(C(=NN2C)/C(=N\NC(=S)NC3=CC=C(C=C3)C(=O)O)/C)O

InChI

InChI=1S/C25H29N5O3S/c1-4-5-6-7-17-8-10-18(11-9-17)22-23(31)21(29-30(22)3)16(2)27-28-25(34)26-20-14-12-19(13-15-20)24(32)33/h8-15,31H,4-7H2,1-3H3,(H,32,33)(H2,26,28,34)/b27-16-