3-[[2-(1,2-benzoxazol-3-ylmethyl)-3-ethanoylsulfanyl-propanoyl]amino]benzoic acid

Systemtic Name: 3-[[2-(1,2-benzoxazol-3-ylmethyl)-3-ethanoylsulfanyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-(1,2-benzoxazol-3-yl)propanoyl]amino]benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-3-(1,2-benzoxazol-3-yl)-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-(1,2-benzoxazol-3-yl)propanoyl]amino]benzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-indoxazen-3-yl-propanoyl]amino]benzoic acid Formula: C20H18N2O5S MolecularWeight: 398.43232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=NOC2=CC=CC=C21)C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC(=O)SCC(CC1=NOC2=CC=CC=C21)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C20H18N2O5S/c1-12(23)28-11-14(10-17-16-7-2-3-8-18(16)27-22-17)19(24)21-15-6-4-5-13(9-15)20(25)26/h2-9,14H,10-11H2,1H3,(H,21,24)(H,25,26)