S-[13-[[(5Z)-5-(2-methyl-1H-pyridin-4-ylidene)-6-oxidanylidene-cyclohexa-1,3-dien-1-yl]amino]-13-oxidanylidene-tridecyl] ethanethioate

Systemtic Name: S-[13-[[(5Z)-5-(2-methyl-1H-pyridin-4-ylidene)-6-oxidanylidene-cyclohexa-1,3-dien-1-yl]amino]-13-oxidanylidene-tridecyl] ethanethioate Openeye Name: S-[13-[[(5Z)-5-(2-methyl-1H-pyridin-4-ylidene)-6-oxo-cyclohexa-1,3-dien-1-yl]amino]-13-oxo-tridecyl] ethanethioate CAS Name: ethanethioic acid S-[13-[[(5Z)-5-(2-methyl-1H-pyridin-4-ylidene)-6-oxo-1-cyclohexa-1,3-dienyl]amino]-13-oxotridecyl] ester IUPAC Name: S-[13-[[(5Z)-5-(2-methyl-1H-pyridin-4-ylidene)-6-oxocyclohexa-1,3-dien-1-yl]amino]-13-oxotridecyl] ethanethioate Traditional Name: ethanethioic acid S-[13-keto-13-[[(5Z)-6-keto-5-(2-methyl-1H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]amino]tridecyl] ester Formula: C27H38N2O3S MolecularWeight: 470.66722

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C=CC=C(C2=O)NC(=O)CCCCCCCCCCCCSC(=O)C)C=CN1

Isomeric SMILES

CC1=C/C(=C\2/C=CC=C(C2=O)NC(=O)CCCCCCCCCCCCSC(=O)C)/C=CN1

InChI

InChI=1S/C27H38N2O3S/c1-21-20-23(17-18-28-21)24-14-13-15-25(27(24)32)29-26(31)16-11-9-7-5-3-4-6-8-10-12-19-33-22(2)30/h13-15,17-18,20,28H,3-12,16,19H2,1-2H3,(H,29,31)/b24-23-