sodium 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonate

Systemtic Name: sodium 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanyl-propanoyl]amino]benzenesulfonate CAS Name: sodium 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-mercapto-1-oxopropyl]amino]benzenesulfonate IUPAC Name: sodium 4-[[2-(1,2-benzoxazol-3-ylmethyl)-3-sulfanylpropanoyl]amino]benzenesulfonate Traditional Name: sodium 4-[[2-(indoxazen-3-ylmethyl)-3-mercapto-propanoyl]amino]besylate Formula: C17H15N2NaO5S2 MolecularWeight: 414.43117

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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-].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=NO2)CC(CS)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C17H16N2O5S2.Na/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);/q;+1/p-1