3,5-bis(chloranyl)-2-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 3,5-bis(chloranyl)-2-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 3,5-dichloro-2-[(4-ethoxy-3-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 3,5-dichloro-2-[[[[(4-ethoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3,5-dichloro-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 3,5-dichloro-2-[(4-ethoxy-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C17H13Cl2N3O6S MolecularWeight: 458.27262

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Cl)Cl)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C17H13Cl2N3O6S/c1-2-28-13-4-3-8(5-12(13)22(26)27)15(23)21-17(29)20-14-10(16(24)25)6-9(18)7-11(14)19/h3-7H,2H2,1H3,(H,24,25)(H2,20,21,23,29)