S-[3-[[3,4-bis(oxidanyl)phenyl]-isocyanato-methyl]-4-methyl-naphthalen-2-yl] ethanethioate

Systemtic Name: S-[3-[[3,4-bis(oxidanyl)phenyl]-isocyanato-methyl]-4-methyl-naphthalen-2-yl] ethanethioate Openeye Name: S-[3-[(3,4-dihydroxyphenyl)-isocyanato-methyl]-4-methyl-2-naphthyl] ethanethioate CAS Name: ethanethioic acid S-[3-[(3,4-dihydroxyphenyl)-isocyanatomethyl]-4-methyl-2-naphthalenyl] ester IUPAC Name: S-[3-[(3,4-dihydroxyphenyl)-isocyanatomethyl]-4-methylnaphthalen-2-yl] ethanethioate Traditional Name: ethanethioic acid S-[3-[(3,4-dihydroxyphenyl)-isocyanato-methyl]-4-methyl-2-naphthyl] ester Formula: C21H17NO4S MolecularWeight: 379.42898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC2=CC=CC=C12)SC(=O)C)C(C3=CC(=C(C=C3)O)O)N=C=O

Isomeric SMILES

CC1=C(C(=CC2=CC=CC=C12)SC(=O)C)C(C3=CC(=C(C=C3)O)O)N=C=O

InChI

InChI=1S/C21H17NO4S/c1-12-16-6-4-3-5-14(16)10-19(27-13(2)24)20(12)21(22-11-23)15-7-8-17(25)18(26)9-15/h3-10,21,25-26H,1-2H3