4-[2-[(3E)-2-oxidanylidene-1-pentyl-3-(phenylcarbamothioylhydrazinylidene)indol-5-yl]sulfanylethyl]benzoic acid

Systemtic Name: 4-[2-[(3E)-2-oxidanylidene-1-pentyl-3-(phenylcarbamothioylhydrazinylidene)indol-5-yl]sulfanylethyl]benzoic acid Openeye Name: 4-[2-[(3E)-2-oxo-1-pentyl-3-(phenylcarbamothioylhydrazono)indolin-5-yl]sulfanylethyl]benzoic acid CAS Name: 4-[2-[[(3E)-3-[[anilino(sulfanylidene)methyl]hydrazinylidene]-2-oxo-1-pentyl-5-indolyl]thio]ethyl]benzoic acid IUPAC Name: 4-[2-[(3E)-2-oxo-1-pentyl-3-(phenylcarbamothioylhydrazinylidene)indol-5-yl]sulfanylethyl]benzoic acid Traditional Name: 4-[2-[[(3E)-1-amyl-2-keto-3-(phenylthiocarbamoylhydrazono)indolin-5-yl]thio]ethyl]benzoic acid Formula: C29H30N4O3S2 MolecularWeight: 546.7035

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(C=C(C=C2)SCCC3=CC=C(C=C3)C(=O)O)C(=NNC(=S)NC4=CC=CC=C4)C1=O

Isomeric SMILES

CCCCCN1C2=C(C=C(C=C2)SCCC3=CC=C(C=C3)C(=O)O)/C(=N\NC(=S)NC4=CC=CC=C4)/C1=O

InChI

InChI=1S/C29H30N4O3S2/c1-2-3-7-17-33-25-15-14-23(38-18-16-20-10-12-21(13-11-20)28(35)36)19-24(25)26(27(33)34)31-32-29(37)30-22-8-5-4-6-9-22/h4-6,8-15,19H,2-3,7,16-18H2,1H3,(H,35,36)(H2,30,32,37)/b31-26+