4-[2-[3-(4a,10a-dihydrophenothiazin-10-ylcarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-[2-[3-(4a,10a-dihydrophenothiazin-10-ylcarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-[[2-[[3-[[4a,10a-dihydrophenothiazin-10-yl(oxo)methyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-[2-[[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C30H27N3O4S2 MolecularWeight: 557.68308

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=CC=CC(=C2)NC(=O)N3C4C=CC=CC4SC5=CC=CC=C53

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=CC=CC(=C2)NC(=O)N3C4C=CC=CC4SC5=CC=CC=C53

InChI

InChI=1S/C30H27N3O4S2/c1-2-25(28(34)31-20-16-14-19(15-17-20)29(35)36)38-22-9-7-8-21(18-22)32-30(37)33-23-10-3-5-12-26(23)39-27-13-6-4-11-24(27)33/h3-18,23,25-26H,2H2,1H3,(H,31,34)(H,32,37)(H,35,36)