45906931 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 19 19 20 20 21 21 21 22 22 23 25 25 25 26 26 26 18 12 17 9 21 10 25 24 13 17 24 26 40 11 14 16 10 15 11 27 13 19 20 15 28 29 18 30 18 22 31 23 32 24 33 34 23 35 36 37 38 39 41 42 43 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 16 8 30 18 1 17 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 6.7619 4.6783 10.7619 9.7619 12.7619 4.6783 12.7619 7.7619 9.7619 9.2619 8.2619 3.732 3.732 8.2619 9.2619 6.7619 5.2619 6.2619 2.866 2.866 11.2619 2 2 12.2619 9.2619 13.7619 7.9519 7.9519 9.5719 6.4519 2.866 2.866 10.6793 11.3695 1.4631 1.4631 9.7988 8.9519 8.7249 12.4519 13.7619 14.3819 13.7619 1.5675 1.5062 -0.1645 1.5675 -0.1645 -0.1033 -1.8966 -0.1645 -0.1645 0.7015 0.7015 1.2015 0.2015 -1.0306 -1.0306 -0.1645 0.7015 0.7015 1.7015 -0.2985 -1.0306 1.2015 0.2015 -1.0306 2.4335 -1.8966 1.2384 -1.5675 -1.5675 -0.7015 2.3215 -0.9185 -1.2426 -1.6412 1.5115 -0.1085 2.7435 2.9705 2.1235 -2.4335 -2.5166 -1.8966 -1.2766 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 9 9 10 12 12 13 14 19 20 22 12 17 13 17 11 14 10 15 11 13 19 20 15 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300044000000000000000000000000016000000030600000000000005801F400001E06100000000C0EA1DE0632C7B2C81408AC032572540283F8A0612A384898BC7EEC980F26A2E4B19FC7382AE4D211FAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-methoxy-phenoxy]-N-methyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-N-methylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-<I>N</I>-methylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-N-methylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]-2-methoxy-phenoxy]-N-methyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-methoxy-phenoxy]-N-methyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17ClN2O3S/c1-21-18(23)11-25-15-8-7-12(10-16(15)24-2)9-13(20)19-22-14-5-3-4-6-17(14)26-19/h3-10H,11H2,1-2H3,(H,21,23)/b13-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACNQSFOHVPRIRW-LCYFTJDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.0648413 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17ClN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)COC1=C(C=C(C=C1)/C=C(/C2=NC3=CC=CC=C3S2)\Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.0648413 26 0 0 0 1 1 0 0 1 -1