| CID | 1199905 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 736 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 1 |
| pubchem_cactvs_rotatable_bond | 8 |
| pubchem_cactvs_subskeys | AAADceB7sABgAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAAAB/AAAHgQYAAAADAyl3wKz15fMFEiuA69y9ASS+KtnKrgdiDW3bNiObrLkvbuXOSjk3BP46aeY0YIOiAAAQAAQEAAQAACAACAgAAAAAAAAAA== |
| pubchem_iupac_openeye_name | N-(3,4-dimethylphenyl)-2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carboxamide |
| pubchem_iupac_cas_name | N-(3,4-dimethylphenyl)-2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolecarboxamide |
| pubchem_iupac_systematic_name | N-(3,4-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide |
| pubchem_iupac_traditional_name | N-(3,4-dimethylphenyl)-2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]thiazole-4-carboxamide |
| pubchem_nist_inchi | InChI=1S/C26H23N5O3S2/c1-16-10-11-18(13-17(16)2)27-25(32)19-14-35-23(28-19)15-36-26-30-29-24(22-9-6-12-34-22)31(26)20-7-4-5-8-21(20)33-3/h4-14H,15H2,1-3H3,(H,27,32) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 517.124231 |
| pubchem_molecular_formula | C26H23N5O3S2 |
| pubchem_molecular_weight | 517.62252 |
| pubchem_openeye_can_smiles | CC1=C(C=C(C=C1)NC(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4OC)C5=CC=CO5)C |
| pubchem_openeye_iso_smiles | CC1=C(C=C(C=C1)NC(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4OC)C5=CC=CO5)C |
| pubchem_cactvs_tpsa | 95.1 |
| pubchem_monoisotopic_weight | 517.124231 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 36 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 2 |
| pubchem_bondannotations | 10 26 8
10 31 8
11 14 8
11 17 8
14 22 8
15 28 8
16 18 8
16 20 8
17 25 8
18 23 8
19 20 8
19 24 8
2 26 8
2 34 8
22 27 8
23 24 8
25 27 8
28 33 8
3 15 8
3 35 8
31 34 8
33 35 8
6 12 8
6 13 8
7 12 8
7 8 8
8 1 |
