51166987 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 16 8 8 8 7 7 7 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 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 21 21 23 23 24 25 25 25 26 26 26 28 28 28 13 17 9 19 10 28 22 14 17 22 25 41 27 11 12 15 10 16 11 29 16 30 14 20 21 18 31 32 18 27 22 33 34 23 35 24 36 24 37 38 26 39 40 42 43 44 45 46 47 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 8 31 18 17 27 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 4.6783 4.7619 3.7619 3.7619 4.6783 5.2619 7.2619 6.2619 5.2619 4.7619 5.2619 6.7619 3.732 3.732 6.7619 6.2619 5.2619 6.2619 5.2619 2.866 2.866 4.7619 2 2 4.7619 5.2619 6.7619 3.2619 4.9519 7.3819 7.3819 6.5719 5.7368 5.7368 2.866 2.866 1.4631 1.4631 4.2869 4.2869 5.8819 4.7249 5.5719 5.7988 2.7249 2.9519 3.7988 4.2688 -0.866 0.866 -2.5981 2.6594 -3.4641 5.1962 1.732 0 0.866 1.732 0.866 3.9641 2.9641 2.5981 0 3.4641 3.4641 -1.732 4.4641 2.4641 -2.5981 3.9641 2.9641 -4.3301 -5.1962 4.3301 0 2.269 0.866 2.5981 -0.5369 -2.1306 -1.3335 5.0841 1.8441 4.2741 2.6541 -3.9316 -4.7287 -3.4641 -5.5062 -5.7331 -4.8862 0.31 -0.5369 -0.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 9 10 12 13 13 14 20 21 23 13 17 14 17 11 12 10 16 11 16 14 20 21 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CE1DE0632C7B2C81408BC0725725402A3F8A0612A384898BC7EEC980FA6A2E4B19F87382AE4D611FAE80790C0100E20000100000041004000020000008200000000000000 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-cyano-vinyl]-2-methoxy-phenoxy]-N-ethyl-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-cyanoethenyl]-2-methoxyphenoxy]-N-ethylacetamide 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-cyanoethenyl]-2-methoxyphenoxy]-<I>N</I>-ethylacetamide 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-cyanoethenyl]-2-methoxyphenoxy]-N-ethylacetamide 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-cyano-ethenyl]-2-methoxy-phenoxy]-N-ethyl-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-cyano-vinyl]-2-methoxy-phenoxy]-N-ethyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O3S/c1-3-23-20(25)13-27-17-9-8-14(11-18(17)26-2)10-15(12-22)21-24-16-6-4-5-7-19(16)28-21/h4-11H,3,13H2,1-2H3,(H,23,25)/b15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGJMAOGBUXYWGR-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 28 0 0 0 1 1 0 0 1 -1