2-chloranyl-4-[(3,4,5-triethoxyphenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 2-chloranyl-4-[(3,4,5-triethoxyphenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 2-chloro-4-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzoic acid CAS Name: 2-chloro-4-[[[[oxo-(3,4,5-triethoxyphenyl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-chloro-4-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzoic acid Traditional Name: 2-chloro-4-[(3,4,5-triethoxybenzoyl)thiocarbamoylamino]benzoic acid Formula: C21H23ClN2O6S MolecularWeight: 466.93512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=S)NC2=CC(=C(C=C2)C(=O)O)Cl

Isomeric SMILES

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC(=S)NC2=CC(=C(C=C2)C(=O)O)Cl

InChI

InChI=1S/C21H23ClN2O6S/c1-4-28-16-9-12(10-17(29-5-2)18(16)30-6-3)19(25)24-21(31)23-13-7-8-14(20(26)27)15(22)11-13/h7-11H,4-6H2,1-3H3,(H,26,27)(H2,23,24,25,31)