17110395 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 6 7 7 8 8 8 9 11 11 12 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 24 25 26 26 27 27 28 29 29 29 14 15 10 11 20 23 19 9 19 31 10 12 9 10 13 14 12 17 18 15 30 16 16 32 21 33 22 34 20 35 36 22 37 38 25 26 25 27 29 39 28 40 28 41 42 43 44 45 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 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 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 7.7619 7.7619 8.2619 2.866 2.866 6.7619 6.2619 2 2 6.2619 6.2619 6.7619 5.2619 5.2619 4.7619 6.7619 6.4519 5.6419 8.8819 2.866 2.866 5.7869 5.7869 1.4631 1.4631 7.3819 4.9519 4.9519 4.1419 7.2988 7.0719 6.2249 -1.299 -4.7631 -2.2264 1.299 -0.433 -1.299 -3.8358 -3.0311 -2.1651 -3.0311 -2.5311 -3.5311 -3.8971 -2.1651 -3.8971 -3.0311 -2.0311 -4.0311 -0.433 0.433 -2.5311 -3.5311 2.1651 3.8971 3.0311 2.1651 3.8971 3.0311 4.7631 -4.434 -1.299 -3.0311 -1.4111 -4.6511 0.8315 0.0345 -2.2211 -3.8411 3.0311 1.6281 4.434 3.0311 4.4531 5.3001 5.0731 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 15 17 18 21 23 23 24 24 26 27 10 11 10 12 9 13 14 12 17 18 15 16 16 21 22 22 25 26 25 27 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 00000371E07B30004600000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C766E980E26A2E5F39FC73828E4D411F8E80790C0100E00004120008201100000824001040220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(3-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(3-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(3-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(3-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)-4,6-bis(chloranyl)phenyl]-2-(3-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(3-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16Cl2N2O2S/c1-13-5-4-6-15(9-13)28-12-20(27)26-21-16(10-14(23)11-17(21)24)22-25-18-7-2-3-8-19(18)29-22/h2-11H,12H2,1H3,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFERKKAFSGIFDL-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=CC(=CC=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 2021.05.07 CC1=CC(=CC=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 2021.05.07 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