59664128 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 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 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 13 15 15 16 16 18 19 20 20 21 22 22 23 23 24 24 25 17 20 9 11 14 17 21 6 7 26 27 8 28 29 9 30 31 10 32 33 34 35 36 37 38 15 16 14 18 19 14 17 39 40 18 41 19 42 43 44 21 22 23 24 45 25 46 25 47 48 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 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 4.6783 10.7619 6.2619 4.6783 12.7619 13.7619 12.2619 14.2619 11.2619 15.2619 9.7619 7.7619 6.2619 6.7619 9.2619 9.2619 5.2619 8.2619 8.2619 3.732 3.732 2.866 2.866 2 2 12.1793 12.8695 14.3445 13.6542 12.8445 12.1542 13.6793 14.3695 10.6793 11.3695 15.2619 15.8819 15.2619 6.8445 6.1542 9.5719 9.5719 7.9519 7.9519 2.866 2.866 1.4631 1.4631 2.0368 0.366 -0.5 0.4273 -1.366 -1.366 -0.5 -2.232 -0.5 -2.232 0.366 0.366 1.232 0.366 1.232 -0.5 1.232 1.232 -0.5 1.732 0.7321 2.232 0.2321 1.732 0.7321 -1.5781 -1.9766 -1.154 -0.7554 -0.2879 0.1106 -2.4441 -2.8426 -0.7121 -1.1106 -2.8521 -2.232 -1.612 1.4441 1.8426 1.769 -1.0369 1.769 -1.0369 2.8521 -0.3879 2.042 0.4221 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 11 11 12 12 15 16 20 20 21 22 23 24 17 20 17 21 15 16 18 19 18 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 409 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408AC03A472440083F8A0652A3848983D366CD80C26BAE4B59B863928E4C011E8E98798CCA0CE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23NO2S/c1-2-3-4-7-14-24-17-12-10-16(11-13-17)19(23)15-21-22-18-8-5-6-9-20(18)25-21/h5-6,8-13H,2-4,7,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BEMSMCFIJNDUMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.14495015 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCOC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCOC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.14495015 25 0 0 0 0 0 0 0 1 -1