4-[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]-4-oxo-butanoic acid CAS Name: 4-[[2-[(2,4-dinitrophenyl)thio]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoic acid IUPAC Name: 4-[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]-4-oxobutanoic acid Traditional Name: 4-[[2-[(2,4-dinitrophenyl)thio]-1,3-benzothiazol-6-yl]amino]-4-keto-butyric acid Formula: C17H12N4O7S2 MolecularWeight: 448.42978

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1NC(=O)CCC(=O)O)SC(=N2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1NC(=O)CCC(=O)O)SC(=N2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H12N4O7S2/c22-15(5-6-16(23)24)18-9-1-3-11-14(7-9)30-17(19-11)29-13-4-2-10(20(25)26)8-12(13)21(27)28/h1-4,7-8H,5-6H2,(H,18,22)(H,23,24)