49778540 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 48 16 16 9 9 9 8 8 8 7 7 7 7 7 6 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 2 2 2 2 3 4 5 6 6 9 9 9 10 10 10 11 12 12 13 13 14 14 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 30 30 31 18 19 7 8 13 23 32 32 32 29 32 11 17 19 15 18 37 18 19 24 47 48 15 16 33 34 35 36 21 22 20 24 27 28 25 38 26 39 25 26 40 41 42 29 43 30 44 31 31 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 48 7.7368 12.8246 2.6399 2 3.901 3.2612 13.6906 11.9586 6.7857 9.3246 7.7368 5.8395 13.3246 10.8246 9.8246 11.3246 5.8395 8.3246 6.7857 5.5289 12.3246 10.8246 12.3246 5.2559 12.8246 11.3246 4.5504 6.1967 4.2397 5.886 4.9075 2.9505 11.4072 10.7169 9.242 9.9322 9.6346 12.6346 10.2046 4.6359 13.4446 11.0146 4.1363 6.8034 6.3001 4.7149 13.9446 13.0146 -0.4521 -3.9732 5.3762 4.115 4.7363 3.4751 -3.4732 -4.4732 0.8569 0.3569 1.1659 -0.4478 -4.8392 -0.5091 -0.5091 -1.3751 1.1616 0.3569 -0.1431 2.1122 -1.3751 -2.2412 -3.1072 0.3569 -2.2412 -3.1072 2.3184 2.8565 3.2689 3.807 4.0132 4.4256 -0.2971 0.1015 -0.7212 -1.1197 0.8939 -0.8382 -2.2412 0.3569 -2.2412 -3.6441 1.8569 2.7286 4.2685 4.6025 -4.8392 -5.3762 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 9 11 12 12 16 16 17 20 20 21 22 23 23 27 28 29 30 18 19 11 17 19 18 19 24 21 22 24 27 28 25 26 25 26 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 731 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB180600000000000000000000000000162C0000030600000000016000001F400001F04184000000C0CC1DE143D9796C8140AA60334676470D2DC3F7132A91DD8B83E7C988C6EA2C4B91B94B0287CD81348E827B0D0B20E10000100000000002000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[5-[3-(trifluoromethoxy)phenyl]-2-imidazo[2,1-b][1,3,4]thiadiazolyl]amino]ethyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[5-[3-(trifluoromethyloxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16F3N5O3S2/c20-19(21,22)30-14-3-1-2-13(10-14)16-11-25-18-27(16)26-17(31-18)24-9-8-12-4-6-15(7-5-12)32(23,28)29/h1-7,10-11H,8-9H2,(H,24,26)(H2,23,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FELMWJJDHOMIKH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.06466622 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16F3N5O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(S3)NCCC4=CC=C(C=C4)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(S3)NCCC4=CC=C(C=C4)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.06466622 32 0 0 0 0 0 0 0 1 -1