4-(4-fluoranyl-3-isothiocyanato-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

Systemtic Name: 4-(4-fluoranyl-3-isothiocyanato-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid Openeye Name: 4-(4-fluoro-3-isothiocyanato-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid CAS Name: 4-(4-fluoro-3-isothiocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid IUPAC Name: 4-(4-fluoro-3-isothiocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid Traditional Name: 4-(4-fluoro-3-isothiocyanato-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid Formula: C16H13FN2O4S MolecularWeight: 348.348823

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)C)C(=O)O)C2=CC(=C(C=C2)F)N=C=S)C(=O)O

Isomeric SMILES

CC1=C(C(C(=C(N1)C)C(=O)O)C2=CC(=C(C=C2)F)N=C=S)C(=O)O

InChI

InChI=1S/C16H13FN2O4S/c1-7-12(15(20)21)14(13(16(22)23)8(2)19-7)9-3-4-10(17)11(5-9)18-6-24/h3-5,14,19H,1-2H3,(H,20,21)(H,22,23)