46904965 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 16 7 7 7 7 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 19 19 20 20 21 22 22 23 23 24 24 25 15 17 6 7 10 8 9 11 17 18 20 14 17 8 26 27 9 28 29 30 31 32 33 12 13 34 35 36 14 37 16 38 15 16 39 19 22 21 23 21 40 41 24 42 25 43 25 44 45 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 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 8.1424 4.5981 2.866 9.726 8.1424 4.5981 3.732 3.732 2.866 5.4641 2 6.3301 5.4641 7.1962 7.1962 6.3301 8.726 10.3096 11.2601 10.3096 11.2558 10.1034 12.0044 10.8477 11.7982 5.2087 4.8101 3.3335 4.1306 4.1306 3.3335 2.2554 2.654 2.31 1.4631 1.69 6.3301 4.9272 6.3301 10.117 11.7561 9.514 12.5937 10.7198 12.2597 -1.5547 0.25 1.25 -0.75 0.0547 1.25 -0.25 1.75 0.25 -0.25 1.75 0.25 -1.25 -0.25 -1.25 -1.75 -0.75 0.0547 -0.2559 -1.5547 -1.25 1.0332 0.4119 1.7011 1.3904 1.1423 1.8326 -0.7249 -0.7249 2.225 2.225 0.3577 -0.3326 2.2869 2.06 1.2131 0.87 -1.56 -2.37 -2.144 -1.6162 1.2259 0.2193 2.3078 1.8045 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 10 10 12 13 14 15 18 18 19 19 20 22 23 24 15 17 18 20 14 17 12 13 14 16 15 16 19 22 21 23 21 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B8000400000000000000000000000000162C000003C608000000000005801FE00001C04000000000C08C15E043FD1F30C1008A4033467640083F0A9710A3849D83C3864988860E2E0D9D1942408688002C8C8271080800E00040000040201000008000008040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-indolyl)-5-(4-methyl-1-piperazinyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-indol-1-yl-5-(4-methylpiperazino)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N4S/c1-22-10-12-23(13-11-22)16-6-7-19-17(14-16)21-20(25-19)24-9-8-15-4-2-3-5-18(15)24/h2-9,14H,10-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWGLKKVGNUWDAG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.14086783 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2=CC3=C(C=C2)SC(=N3)N4C=CC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2=CC3=C(C=C2)SC(=N3)N4C=CC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.14086783 25 0 0 0 0 0 0 0 1 -1