3-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid

Systemtic Name: 3-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid Openeye Name: 3-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitro-benzoic acid CAS Name: 3-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]-5-nitrobenzoic acid IUPAC Name: 3-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid Traditional Name: 3-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]-5-nitro-benzoic acid Formula: C14H12N4O6S MolecularWeight: 364.33328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)N=C(N1)SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=O)N=C(N1)SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H12N4O6S/c1-7-2-11(19)17-14(15-7)25-6-12(20)16-9-3-8(13(21)22)4-10(5-9)18(23)24/h2-5H,6H2,1H3,(H,16,20)(H,21,22)(H,15,17,19)