4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonic acid

Systemtic Name: 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonic acid Openeye Name: 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonic acid CAS Name: 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-mercapto-1-oxopropyl]amino]benzenesulfonic acid IUPAC Name: 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanylpropanoyl]amino]benzenesulfonic acid Traditional Name: 4-[[2-(indoxazen-3-ylmethyl)-3-mercapto-propanoyl]amino]besylic acid Formula: C17H16N2O5S2 MolecularWeight: 392.44934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N2O5S2/c20-17(18-12-5-7-13(8-6-12)26(21,22)23)11(10-25)9-15-14-3-1-2-4-16(14)24-19-15/h1-8,11,25H,9-10H2,(H,18,20)(H,21,22,23)