23959812 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 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 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 7 7 7 8 8 8 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 19 21 21 22 22 22 23 23 24 25 26 26 27 28 29 29 29 14 27 9 12 19 21 20 9 13 10 20 33 9 11 14 11 15 30 13 17 18 16 16 31 32 23 34 24 35 20 36 37 25 26 25 27 29 24 39 40 38 28 41 28 42 43 44 45 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 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 35 36 37 38 39 40 41 42 43 44 45 6.2619 12.7619 4.6783 10.7619 9.7619 4.6783 8.2619 6.2619 5.2619 7.7619 6.7619 3.732 3.732 6.7619 8.2619 7.7619 2.866 2.866 9.7619 9.2619 11.2619 12.7619 2 2 12.2619 10.7619 12.2619 11.2619 13.7619 6.4519 8.8819 8.0719 7.9519 2.866 2.866 9.8695 9.1793 12.5719 1.4631 1.4631 10.1419 10.9519 13.7619 14.3819 13.7619 -3.8971 3.8971 -1.3603 0.433 -1.299 -2.9698 -0.433 -2.1651 -2.1651 -1.299 -1.299 -1.6651 -2.6651 -3.0311 -2.1651 -3.0311 -1.1651 -3.1651 0.433 -0.433 1.299 2.1651 -1.6651 -2.6651 1.299 2.1651 3.0311 3.0311 2.1651 -0.7621 -2.1651 -3.568 0.1039 -0.5451 -3.7851 1.0436 0.6451 0.7621 -1.3551 -2.9751 2.1651 3.568 1.5451 2.1651 2.7851 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 8 8 10 10 12 12 13 14 15 17 18 21 21 22 22 23 26 27 9 12 9 13 11 14 11 15 13 17 18 16 16 23 24 25 26 25 27 24 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 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 00000371E07B30004600000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5B39F873828E4D411F8E80790C0100E00204140000101000040828000020200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzothiazol-2-yl)-4-chloro-phenyl]-2-(4-chloro-3-methyl-phenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzothiazol-2-yl)-4-chloranyl-phenyl]-2-(4-chloranyl-3-methyl-phenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(1,3-benzothiazol-2-yl)-4-chloro-phenyl]-2-(4-chloro-3-methyl-phenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16Cl2N2O2S/c1-13-10-15(7-9-17(13)23)28-12-21(27)25-14-6-8-18(24)16(11-14)22-26-19-4-2-3-5-20(19)29-22/h2-11H,12H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VERRSOXRDVHKDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0309543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16Cl2N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OCC(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4S3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OCC(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4S3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0309543 29 0 0 0 0 0 0 0 1 -1