N-[(5R,6R)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxidanylidene-6-phenyl-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide sulfate

Systemtic Name: N-[(5R,6R)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxidanylidene-6-phenyl-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide sulfate Openeye Name: N-[(5R,6R)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-6-phenyl-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide sulfate CAS Name: N-[(5R,6R)-2-(ethylthio)-3-(4-methoxyphenyl)-4-oxo-6-phenyl-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide sulfate IUPAC Name: N-[(5R,6R)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-6-phenyl-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide sulfate Traditional Name: N-[(5R,6R)-2-(ethylthio)-4-keto-3-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide sulfate Formula: C52H50N4O10S5 MolecularWeight: 1051.2992

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=[N+](C(=O)C(C(S1)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)OC.CCSC1=[N+](C(=O)C(C(S1)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)OC.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCSC1=[N+](C(=O)[C@H]([C@H](S1)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)OC.CCSC1=[N+](C(=O)[C@H]([C@H](S1)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)OC.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C26H24N2O3S2.H2O4S/c2*1-3-32-26-28(20-14-16-21(31-2)17-15-20)25(30)22(23(33-26)18-10-6-4-7-11-18)27-24(29)19-12-8-5-9-13-19;1-5(2,3)4/h2*4-17,22-23H,3H2,1-2H3;(H2,1,2,3,4)/t2*22-,23+;/m00./s1