17110396 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 17 17 16 8 8 7 7 6 6 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 11 11 12 13 13 14 14 14 15 16 16 16 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 30 15 17 10 11 18 20 21 9 21 32 10 12 9 10 13 15 12 24 25 17 31 16 22 23 19 30 33 34 19 26 27 35 21 36 37 26 38 27 39 28 40 29 41 42 43 29 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8.2619 8.2619 4.6783 6.7619 7.7619 6.2619 4.6783 6.2619 6.7619 5.2619 3.732 3.732 6.7619 5.2619 7.7619 4.7619 7.7619 6.2619 8.2619 6.2619 6.7619 6.2619 4.7619 2.866 2.866 6.7619 5.2619 2 2 5.2619 6.4519 5.6419 4.2869 4.2869 8.8819 5.7869 5.7869 6.5719 4.1419 2.866 2.866 7.3819 4.9519 1.4631 1.4631 5.7988 5.5719 4.7249 -1.732 -5.1962 -2.6594 0.866 -0.866 -1.732 -4.2688 -3.4641 -2.5981 -3.4641 -2.9641 -3.9641 -4.3301 3.4641 -2.5981 4.3301 -4.3301 1.732 -3.4641 0 -0.866 3.4641 2.5981 -2.4641 -4.4641 2.5981 1.732 -2.9641 -3.9641 5.1962 -4.8671 -1.732 4.7287 3.9316 -3.4641 0.3985 -0.3985 4.001 2.5981 -1.8441 -5.0841 2.5981 1.1951 -2.6541 -4.2741 4.8862 5.7331 5.5062 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 8 9 11 11 12 13 14 14 15 17 18 18 22 23 24 25 28 10 11 10 12 9 13 15 12 24 25 17 22 23 19 19 26 27 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 575 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 1 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 00000371E07B30004600000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5F39FC73828E4D411F8E80790C0800E20004020008201104000804001040220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(4-ethylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1,3-benzothiazol-2-yl)-4,6-bis(chloranyl)phenyl]-2-(4-ethylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(4-ethylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H18Cl2N2O2S/c1-2-14-7-9-16(10-8-14)29-13-21(28)27-22-17(11-15(24)12-18(22)25)23-26-19-5-3-4-6-20(19)30-23/h3-12H,2,13H2,1H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RHDXNOHJRNKZHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.0466044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H18Cl2N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 457.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.0466044 30 0 0 0 0 0 0 0 1 -1