5-chloranyl-2-[(4-hexoxyphenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 5-chloranyl-2-[(4-hexoxyphenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 5-chloro-2-[(4-hexoxybenzoyl)carbamothioylamino]benzoic acid CAS Name: 5-chloro-2-[[[[(4-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-chloro-2-[(4-hexoxybenzoyl)carbamothioylamino]benzoic acid Traditional Name: 5-chloro-2-[(4-hexoxybenzoyl)thiocarbamoylamino]benzoic acid Formula: C21H23ClN2O4S MolecularWeight: 434.93632

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)Cl)C(=O)O

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C21H23ClN2O4S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19(25)24-21(29)23-18-11-8-15(22)13-17(18)20(26)27/h6-11,13H,2-5,12H2,1H3,(H,26,27)(H2,23,24,25,29)