68353067 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 16 8 8 7 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 25 8 11 9 18 15 25 8 12 13 18 33 16 23 36 8 10 14 10 15 26 12 19 20 16 27 28 17 29 17 30 31 32 24 21 34 22 35 22 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 46 4.6783 8.2619 9.2619 4.6783 8.2619 7.7619 6.2619 5.2619 7.7619 6.7619 3.732 3.732 7.7619 6.7619 8.2619 8.2619 7.7619 7.7619 2.866 2.866 2 2 8.2619 6.7619 9.7619 6.4519 7.2869 7.2869 6.4519 8.7368 8.7368 8.0719 8.8819 2.866 2.866 7.1419 1.4631 1.4631 8.7988 8.5719 7.7249 6.4519 6.4519 9.2249 10.0719 10.2988 -2.1594 -1.232 -2.9641 -3.7688 0.5 3.0981 -2.9641 -2.9641 -2.0981 -2.0981 -2.4641 -3.4641 1.366 -3.8301 -2.9641 2.232 -3.8301 -0.366 -1.9641 -3.9641 -2.4641 -3.4641 3.9641 -0.366 -3.8301 -1.5611 1.7646 0.9675 -4.3671 1.8335 2.6306 -4.3671 0.5 -1.3441 -4.5841 3.0981 -2.1541 -3.7741 3.6541 4.501 4.2741 0.1709 -0.903 -4.1401 -4.3671 -3.5201 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 9 9 11 11 12 14 15 19 20 21 8 11 8 12 10 14 10 15 12 19 20 17 17 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CC1DE0632C7B2C81408A4032462440083F8A0612A384898BC3EEC990D66A2E4B19B9C302A64D011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[1-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]vinyl]-N-methyl-ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethenyl]-N-methylethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-[1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethenyl]-<I>N</I>-methylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethenyl]-N-methylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[1-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethenyl]-N-methyl-ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]vinyl-[2-(methylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N3O2S/c1-13(21-11-10-20-2)24-17-12-14(8-9-16(17)23-3)19-22-15-6-4-5-7-18(15)25-19/h4-9,12,20-21H,1,10-11H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFAFQVJBUZTJNA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13544809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCCNC(=C)OC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCCNC(=C)OC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13544809 25 0 0 0 0 0 0 0 1 -1