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

Systemtic Name: 3-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzoic acid CAS Name: 3-[[2-(1,2-benzoxazol-3-ylmethyl)-3-mercapto-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanylpropanoyl]amino]benzoic acid Traditional Name: 3-[[2-(indoxazen-3-ylmethyl)-3-mercapto-propanoyl]amino]benzoic acid Formula: C18H16N2O4S MolecularWeight: 356.39564

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=NO2)CC(CS)C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=NO2)CC(CS)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C18H16N2O4S/c21-17(19-13-5-3-4-11(8-13)18(22)23)12(10-25)9-15-14-6-1-2-7-16(14)24-20-15/h1-8,12,25H,9-10H2,(H,19,21)(H,22,23)