2947809 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 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 1 1 1 2 -1 6 1 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 22 22 23 24 24 25 25 26 26 27 18 21 6 6 9 10 13 11 12 14 20 21 22 44 21 23 11 28 29 12 30 31 32 33 34 35 15 36 37 16 17 38 39 40 18 41 19 42 20 20 43 23 24 25 26 45 27 46 27 47 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 2 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 46 47 48 6.2619 9.2619 7.7619 5.2619 6.2619 8.2619 4.6783 4.6783 6.2619 4.7619 6.7619 5.2619 4.7619 6.7619 5.2619 6.2619 7.7619 6.7619 8.2619 7.7619 5.2619 3.732 3.732 2.866 2.866 2 2 6.1542 6.8445 4.2869 4.2869 7.2368 7.2368 5.3695 4.6793 4.2869 4.2869 4.7249 5.5719 5.7988 5.6419 8.0719 8.8819 4.8709 2.866 2.866 1.4631 1.4631 2.7671 2.7671 3.6331 -2.4291 -0.697 2.7671 3.5718 1.9623 -2.4291 -1.563 -1.563 -0.697 -3.2951 0.169 -4.1611 1.035 0.169 1.901 1.035 1.901 2.7671 3.2671 2.2671 3.7671 1.7671 3.2671 2.2671 -3.0397 -2.6411 -1.1645 -1.9616 -1.9616 -1.1645 -0.0864 -0.485 -2.8966 -3.6936 -4.4711 -4.6981 -3.8511 1.035 -0.3679 1.035 4.1611 4.3871 1.1471 3.5771 1.9571 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 14 14 16 17 18 19 22 22 23 24 25 26 21 22 21 23 16 17 18 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07BB0004000000000000000000000000001600000003C608000000000005801F400001C04140000000808C1560433D1B7D9D008A1012462670082D22DE11AB029993C38749A8868A2E0999194200C689002C8C8271000000000008000200001200001000040000240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-(4-ethylpiperazin-1-yl)-2-nitro-phenyl]sulfanyl-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-ethyl-1-piperazinyl)-2-nitrophenyl]thio]-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-(4-ethylpiperazin-1-yl)-2-nitro-phenyl]sulfanyl-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-ethylpiperazino)-2-nitro-phenyl]thio]-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21N5O2S/c1-2-22-9-11-23(12-10-22)14-7-8-17(24(25)26)18(13-14)27-19-20-15-5-3-4-6-16(15)21-19/h3-8,13H,2,9-12H2,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IUEQXWALPVLROR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.14159610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.14159610 27 0 0 0 0 0 0 0 1 -1