(2S)-3-(4-hydroxyphenyl)-2-(phenazin-2-ylcarbamothioylamino)propanoic acid

Systemtic Name: (2S)-3-(4-hydroxyphenyl)-2-(phenazin-2-ylcarbamothioylamino)propanoic acid Openeye Name: (2S)-3-(4-hydroxyphenyl)-2-(phenazin-2-ylcarbamothioylamino)propanoic acid CAS Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2-phenazinylamino)-sulfanylidenemethyl]amino]propanoic acid IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-(phenazin-2-ylcarbamothioylamino)propanoic acid Traditional Name: (2S)-3-(4-hydroxyphenyl)-2-(phenazin-2-ylthiocarbamoylamino)propionic acid Formula: C22H18N4O3S MolecularWeight: 418.46832

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C3C=CC(=CC3=N2)NC(=S)NC(CC4=CC=C(C=C4)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C3C=CC(=CC3=N2)NC(=S)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O

InChI

InChI=1S/C22H18N4O3S/c27-15-8-5-13(6-9-15)11-20(21(28)29)26-22(30)23-14-7-10-18-19(12-14)25-17-4-2-1-3-16(17)24-18/h1-10,12,20,27H,11H2,(H,28,29)(H2,23,26,30)/t20-/m0/s1