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

Systemtic Name: 2-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]-3,5-bis(iodanyl)benzoic acid Openeye Name: 2-[(4-ethoxy-3-nitro-benzoyl)carbamothioylamino]-3,5-diiodo-benzoic acid CAS Name: 2-[[[[(4-ethoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3,5-diiodobenzoic acid IUPAC Name: 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid Traditional Name: 2-[(4-ethoxy-3-nitro-benzoyl)thiocarbamoylamino]-3,5-diiodo-benzoic acid Formula: C17H13I2N3O6S MolecularWeight: 641.17556

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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)I)I)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C17H13I2N3O6S/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)