24892374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 21 22 22 23 23 24 24 26 28 28 28 29 29 29 23 27 25 27 14 26 17 28 18 29 20 21 13 21 35 20 25 39 11 25 27 15 16 20 14 30 31 22 18 32 17 33 19 19 34 23 24 36 37 38 26 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 3.5103 3.7891 4.5331 2 5.4641 2.866 2.3347 3.736 4.5981 5.4071 5.0981 3.732 3.1482 3.5549 4.5981 2.866 2.866 4.5981 3.732 3.732 3.3292 3.0549 3.917 3.7241 4.5981 4.6376 4.0981 2 5.4641 2.6342 2.7175 5.135 2.3291 3.732 4.3526 2.4383 4.431 4.3477 5.135 3.5952 5.1745 1.38 2 2.62 4.8441 5.4641 6.0841 0.94 -0.8201 5.5066 -5.9078 -5.9078 -2.4078 2.558 3.5761 -2.4078 -0.8201 0.131 -3.9078 4.3851 5.2987 -4.4078 -4.4078 -5.4078 -5.4078 -5.9078 -2.9078 2.6626 6.1647 1.8536 6.9078 -1.4078 6.5011 0.131 -6.9078 -6.9078 4.7318 3.9391 -4.0978 -4.0978 -6.5278 3.6409 6.2295 1.5068 2.2996 -2.7178 7.5143 6.8111 -6.9078 -7.5278 -6.9078 -6.9078 -7.5278 -6.9078 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 10 10 11 12 12 14 15 16 17 18 22 24 25 27 14 26 11 25 27 15 16 22 18 17 19 19 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80060000000000000000000000000016240000030000000000000000001F000001E04180000000C04E5D806B31682C00448AE02A952B0009209026420190D88818E0CC88E273284BD3B873928F5D71798A987BAF91E8E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(2-furylmethylamino)-2-oxo-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[2-(2-furanylmethylamino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[[2-(2-furfurylamino)-2-keto-ethyl]thio]-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N4O5S2/c1-25-13-6-11(7-14(8-13)26-2)16(24)20-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-5-27-12/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMWXRECAIPGTKM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.07186203 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N4O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 169 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.07186203 29 0 0 0 0 0 0 0 1 -1