66461067 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 16 8 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 16 16 17 17 18 18 19 20 20 20 21 21 21 8 11 5 29 15 20 8 12 6 7 22 8 23 24 9 10 13 25 14 26 12 16 17 15 27 15 28 18 30 19 31 19 32 33 21 34 35 36 37 38 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 2 6 7 22 3 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 4.6783 6.2619 10.7619 4.6783 6.7619 6.2619 7.7619 5.2619 8.2619 8.2619 3.732 3.732 9.2619 9.2619 9.7619 2.866 2.866 2 2 11.2619 12.2619 6.1419 6.8445 6.1542 7.9519 7.9519 9.5719 9.5719 6.5719 2.866 2.866 1.4631 1.4631 10.6793 11.3695 12.2619 12.8819 12.2619 1.4392 -1.0976 -0.2315 -0.1702 -0.2315 0.6345 -0.2315 0.6345 -1.0976 0.6345 1.1345 0.1345 -1.0976 0.6345 -0.2315 1.6345 -0.3655 1.1345 0.1345 -1.0976 -1.0976 -0.2315 0.8465 1.2451 -1.6345 1.1714 -1.6345 1.1714 -1.6345 2.2545 -0.9855 1.4445 -0.1755 -1.3096 -1.7081 -1.7176 -1.0976 -0.4776 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 7 7 9 10 11 11 12 13 14 16 17 18 8 11 8 12 2 9 10 13 14 12 16 17 15 15 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 320 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C1CA1DE0232C7B2081608A4032462440083F8A0612A3848983C366C980C36A2E4B19B867828E6C011E8F80790E0AC0E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-1-p-phenetyl-ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17NO2S/c1-2-20-13-9-7-12(8-10-13)15(19)11-17-18-14-5-3-4-6-16(14)21-17/h3-10,15,19H,2,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BLVDWTZNXURZSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C(CC2=NC3=CC=CC=C3S2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C(CC2=NC3=CC=CC=C3S2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.09799996 21 1 0 1 0 0 0 0 1 -1