3-[[4-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)-1,3-thiazol-2-yl]amino]benzoic acid

Systemtic Name: 3-[[4-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)-1,3-thiazol-2-yl]amino]benzoic acid Openeye Name: 3-[[4-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)thiazol-2-yl]amino]benzoic acid CAS Name: 3-[[4-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-2-thiazolyl]amino]benzoic acid IUPAC Name: 3-[[4-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid Traditional Name: 3-[[4-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)thiazol-2-yl]amino]benzoic acid Formula: C22H22N4O6S MolecularWeight: 470.49828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C2=CSC(=N2)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C2=CSC(=N2)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C22H22N4O6S/c1-11-16(12(2)19(26(31)32)17(22(3,4)5)18(11)25(29)30)15-10-33-21(24-15)23-14-8-6-7-13(9-14)20(27)28/h6-10H,1-5H3,(H,23,24)(H,27,28)