3-(3-iodanyl-4-oxidanyl-phenyl)-2-[(4-nitrophenyl)carbamoylamino]propanethioic S-acid

Systemtic Name: 3-(3-iodanyl-4-oxidanyl-phenyl)-2-[(4-nitrophenyl)carbamoylamino]propanethioic S-acid Openeye Name: 3-(4-hydroxy-3-iodo-phenyl)-2-[(4-nitrophenyl)carbamoylamino]propanethioic S-acid CAS Name: 3-(4-hydroxy-3-iodophenyl)-2-[[(4-nitroanilino)-oxomethyl]amino]propanethioic S-acid IUPAC Name: 3-(4-hydroxy-3-iodophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanethioic S-acid Traditional Name: 3-(4-hydroxy-3-iodo-phenyl)-2-[(4-nitrophenyl)carbamoylamino]thiopropionic acid Formula: C16H14IN3O5S MolecularWeight: 487.26893

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC(=O)NC(CC2=CC(=C(C=C2)O)I)C(=O)S)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1NC(=O)NC(CC2=CC(=C(C=C2)O)I)C(=O)S)[N+](=O)[O-]

InChI

InChI=1S/C16H14IN3O5S/c17-12-7-9(1-6-14(12)21)8-13(15(22)26)19-16(23)18-10-2-4-11(5-3-10)20(24)25/h1-7,13,21H,8H2,(H,22,26)(H2,18,19,23)