S-[2-[(2Z)-2-(22H-porphyrin-2-ylidene)-1H-imidazol-3-yl]phenyl] ethanethioate

Systemtic Name: S-[2-[(2Z)-2-(22H-porphyrin-2-ylidene)-1H-imidazol-3-yl]phenyl] ethanethioate Openeye Name: S-[2-[(2Z)-2-(22H-porphyrin-2-ylidene)-1H-imidazol-3-yl]phenyl] ethanethioate CAS Name: ethanethioic acid S-[2-[(2Z)-2-(22H-porphyrin-2-ylidene)-1H-imidazol-3-yl]phenyl] ester IUPAC Name: S-[2-[(2Z)-2-(22H-porphyrin-2-ylidene)-1H-imidazol-3-yl]phenyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[(2Z)-2-(22H-porphin-2-ylidene)-4-imidazolin-1-yl]phenyl] ester Formula: C31H22N6OS MolecularWeight: 526.61098

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1=CC=CC=C1N2C=CNC2=C3C=C4C=C5C=CC(=CC6=NC(=CC7=NC(=CC3=N4)C=C7)C=C6)N5

Isomeric SMILES

CC(=O)SC1=CC=CC=C1N\2C=CN/C2=C/3\C=C4C=C5C=CC(=CC6=NC(=CC7=NC(=CC3=N4)C=C7)C=C6)N5

InChI

InChI=1S/C31H22N6OS/c1-19(38)39-30-5-3-2-4-29(30)37-13-12-32-31(37)27-17-26-16-24-9-8-22(34-24)14-20-6-7-21(33-20)15-23-10-11-25(35-23)18-28(27)36-26/h2-18,32,34H,1H3/b21-15?,22-14?,24-16?,25-18?,31-27-