[4-[(3-methoxy-4-oxidanyl-phenyl)methylamino]-4-sulfanylidene-butyl] 2-(phenylmethyl)benzoate

Systemtic Name: [4-[(3-methoxy-4-oxidanyl-phenyl)methylamino]-4-sulfanylidene-butyl] 2-(phenylmethyl)benzoate Openeye Name: [4-[(4-hydroxy-3-methoxy-phenyl)methylamino]-4-thioxo-butyl] 2-benzylbenzoate CAS Name: 2-(phenylmethyl)benzoic acid [4-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-sulfanylidenebutyl] ester IUPAC Name: [4-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-sulfanylidenebutyl] 2-benzylbenzoate Traditional Name: 2-benzylbenzoic acid [4-thioxo-4-(vanillylamino)butyl] ester Formula: C26H27NO4S MolecularWeight: 449.56188

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CNC(=S)CCCOC(=O)C2=CC=CC=C2CC3=CC=CC=C3)O

Isomeric SMILES

COC1=C(C=CC(=C1)CNC(=S)CCCOC(=O)C2=CC=CC=C2CC3=CC=CC=C3)O

InChI

InChI=1S/C26H27NO4S/c1-30-24-17-20(13-14-23(24)28)18-27-25(32)12-7-15-31-26(29)22-11-6-5-10-21(22)16-19-8-3-2-4-9-19/h2-6,8-11,13-14,17,28H,7,12,15-16,18H2,1H3,(H,27,32)