49849276 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 16 16 16 9 9 9 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 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 1 7 -1 14 1 1 1 2 2 2 2 3 3 4 5 6 10 11 11 12 12 13 13 13 14 14 14 14 15 15 16 17 18 18 18 19 19 21 21 22 23 24 24 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 35 36 36 36 38 38 38 39 39 40 40 41 42 15 20 7 8 9 16 21 28 43 43 43 37 17 20 22 28 33 37 56 61 62 63 64 16 17 19 24 20 23 26 25 29 22 23 27 44 25 45 46 27 47 48 30 49 50 51 31 32 34 52 35 53 34 35 54 55 37 39 40 41 42 43 41 57 42 58 59 60 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 4.0812 2.269 7.8319 17.4 17.0339 16.0339 2.269 1.269 3.269 13.0698 4.0812 8.6367 12.2038 8.7 3.135 2.269 3.135 5.6648 1.403 4.6648 7.1648 7.6648 6.1648 2.269 1.403 6.1648 7.1648 8.7397 0.5369 9.6057 10.4718 9.6057 11.3378 11.3378 10.4718 13.9359 13.0698 15.6679 13.9359 14.8019 14.8019 15.6679 16.5339 5.8548 2.269 0.866 5.8548 7.4748 0.8469 0 0.2269 10.4718 9.0688 11.8747 10.4718 12.2038 13.3989 14.8019 14.8019 16.2049 9.2369 8.163 8.39 9.01 6.3687 7.564 3.9609 0.366 1.732 0 8.564 7.564 7.564 3.866 4.7592 5.3548 2.366 11.0989 6.064 6.564 5.064 5.564 6.064 5.564 4.6979 5.564 4.6979 4.564 5.064 6.43 6.43 4.366 6.564 3.866 4.366 2.866 2.866 3.866 2.366 2.366 2.866 1.366 1.366 2.866 0.866 2.366 0.866 4.161 3.944 4.754 6.9669 6.9669 7.1009 6.874 6.027 4.986 2.556 4.176 1.746 1.746 1.056 3.486 0.246 2.676 11.4089 10.7889 11.6358 10.5619 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 11 11 12 12 15 15 16 17 18 18 19 21 21 22 24 26 30 30 31 32 33 33 36 36 38 38 39 40 15 20 21 28 17 20 22 28 16 17 19 24 23 26 25 22 23 27 25 27 31 32 34 35 34 35 39 40 41 42 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB980600000000000000000000000000162C000003060C180000000005801FE00001F04100000000C0881DE1032C1B2C8100AAC0325725470C3F0E0650A3848983D3064D80820B2E0959184210C609400E8C9871888008E48000080200403009000010040080600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;6-methyl-2-[2-[4-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H18F3N3O4S3.H3N/c1-15-2-12-22-24(25(15)42(37,38)39)41-28(35-22)18-7-13-21-23(14-18)40-27(34-21)17-5-10-20(11-6-17)33-26(36)16-3-8-19(9-4-16)29(30,31)32;/h2-14H,1H3,(H,33,36)(H,37,38,39);1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RLGSBKZIYCZXED-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 642.06770317 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H21F3N4O4S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 642.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)NC(=O)C6=CC=C(C=C6)C(F)(F)F)S(=O)(=O)[O-].[NH4+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)NC(=O)C6=CC=C(C=C6)C(F)(F)F)S(=O)(=O)[O-].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 642.06770317 43 0 0 0 0 0 0 0 2 -1