(2-oxidanylidene-2-phenothiazin-10-yl-ethyl) (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: (2-oxidanylidene-2-phenothiazin-10-yl-ethyl) (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: (2-oxo-2-phenothiazin-10-yl-ethyl) (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [2-oxo-2-(10-phenothiazinyl)ethyl] ester IUPAC Name: (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid (2-keto-2-phenothiazin-10-yl-ethyl) ester Formula: C29H28N2O5S2 MolecularWeight: 548.67302

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C=CC(=O)OCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)OCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53

InChI

InChI=1S/C29H28N2O5S2/c32-28(31-24-9-3-5-11-26(24)37-27-12-6-4-10-25(27)31)21-36-29(33)18-15-22-13-16-23(17-14-22)38(34,35)30-19-7-1-2-8-20-30/h3-6,9-18H,1-2,7-8,19-21H2/b18-15+