68297585 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 35 16 8 7 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 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 11 10 12 7 9 10 13 6 7 22 23 11 24 25 26 27 10 14 15 16 17 28 29 13 18 19 16 30 17 31 32 33 20 34 21 35 21 36 37 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 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 12.7619 4.6783 9.2619 4.6783 10.7619 11.2619 9.7619 6.2619 8.2619 5.2619 12.2619 3.732 3.732 6.7619 6.7619 7.7619 7.7619 2.866 2.866 2 2 11.3445 10.6542 10.6793 11.3695 9.1793 9.8695 12.8445 12.1542 6.4519 6.4519 8.0719 8.0719 2.866 2.866 1.4631 1.4631 -1.799 1.6038 0.799 -0.0057 -0.067 -0.933 -0.067 0.799 0.799 0.799 -0.933 1.299 0.299 -0.067 1.6651 -0.067 1.6651 1.799 -0.201 1.299 0.299 0.1451 0.5436 -1.1451 -1.5436 -0.279 -0.6776 -0.721 -0.3224 -0.6039 2.202 -0.6039 2.202 2.419 -0.821 1.609 -0.011 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 8 9 9 12 12 13 14 15 18 19 20 10 12 10 13 14 15 16 17 13 18 19 16 17 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A200040100000000000000000000000016000000030600000000000005801F400001E04400000014C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C366CB80C26A2E4B19B863828E4C011E8E80790D0020E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-bromanylbutoxy)phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16BrNOS/c18-11-3-4-12-20-14-9-7-13(8-10-14)17-19-15-5-1-2-6-16(15)21-17/h1-2,5-10H,3-4,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YSWXKXCTOVEKND-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.01360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16BrNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCCCBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCCCBr 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 2021.10.14 361.01360 21 0 0 0 0 0 0 0 1 -1