45906736 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 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 24 24 24 25 25 25 11 16 8 20 9 24 23 12 16 23 25 40 10 13 15 9 14 10 26 12 18 19 14 27 28 17 29 17 30 21 31 22 32 23 33 34 22 35 36 37 38 39 41 42 43 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 1 2 1 1 1 1 1 1 1 1 15 7 29 17 30 16 2 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 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 6.5719 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 1.5062 -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 1.2384 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 1 1 5 5 7 7 8 8 9 11 11 12 13 18 19 21 11 16 12 16 10 13 9 14 10 12 18 19 14 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CA1DE0632C7B2C81408AC032572540283F8A0612A384898BC7EEC980F26A2E4B19F87382AE4D211FAE80790C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-<I>N</I>-methylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]-N-methyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-methyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O3S/c1-20-18(22)12-24-15-9-7-13(11-16(15)23-2)8-10-19-21-14-5-3-4-6-17(14)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KLGGWDYUTSFJJE-CSKARUKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.10381361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)COC1=C(C=C(C=C1)C=CC2=NC3=CC=CC=C3S2)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)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 2021.05.07 354.10381361 25 0 0 0 1 1 0 0 1 -1