3,5-bis(chloranyl)-2-[(2-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 3,5-bis(chloranyl)-2-[(2-methyl-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 3,5-dichloro-2-[(2-methyl-3-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 3,5-dichloro-2-[[[[(2-methyl-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dichloro-2-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 3,5-dichloro-2-[(2-methyl-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C16H11Cl2N3O5S MolecularWeight: 428.24664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Cl)Cl

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Cl)Cl

InChI

InChI=1S/C16H11Cl2N3O5S/c1-7-9(3-2-4-12(7)21(25)26)14(22)20-16(27)19-13-10(15(23)24)5-8(17)6-11(13)18/h2-6H,1H3,(H,23,24)(H2,19,20,22,27)