69147653 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 16 8 7 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 2 2 3 3 4 4 5 5 5 5 6 6 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 7 8 12 19 7 9 6 7 21 22 10 11 9 15 16 13 23 14 24 13 14 25 26 17 27 18 28 18 29 30 20 31 32 33 34 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 10.7619 4.6783 8.2619 4.6783 6.2619 6.7619 5.2619 3.732 3.732 6.2619 7.7619 7.7619 6.7619 8.2619 2.866 2.866 2 2 9.2619 9.7619 6.8445 6.1542 5.6419 8.0719 6.4519 8.8819 2.866 2.866 1.4631 1.4631 9.8445 9.1542 9.1793 9.8695 -2.6651 2.4698 -1.799 0.8603 1.6651 0.799 1.6651 2.1651 1.1651 -0.067 0.799 -0.933 -0.933 -0.067 2.6651 0.6651 2.1651 1.1651 -1.799 -2.6651 1.8771 2.2756 -0.067 1.336 -1.47 -0.067 3.2851 0.0451 2.4751 0.8551 -1.587 -1.1885 -2.8771 -3.2756 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 8 8 9 10 11 12 12 15 16 17 7 8 7 9 10 11 9 15 16 13 14 13 14 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A200040100000000000000000000000016000000030600000000000005801F400001E04400000014C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E80790C0800E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-bromoethyloxy)phenyl]methyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-bromoethoxy)benzyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14BrNOS/c17-9-10-19-13-7-5-12(6-8-13)11-16-18-14-3-1-2-4-15(14)20-16/h1-8H,9-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLWSODQHQZUQKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.99795 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14BrNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)OCCBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)OCCBr Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.99795 20 0 0 0 0 0 0 0 1 -1