54425876 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 48 49 50 51 52 16 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 19 21 9 12 5 7 8 20 21 6 27 28 9 29 30 10 31 32 11 33 34 35 36 37 38 39 40 41 42 13 14 16 43 17 44 16 17 18 45 46 22 47 20 23 24 22 48 25 49 26 50 26 51 52 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 18 15 47 22 21 48 3 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 48 49 50 51 52 4.6783 10.7619 13.7619 4.6783 12.7619 12.2619 14.2619 14.2619 11.2619 15.2619 15.2619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 6.7619 3.732 3.732 5.2619 6.2619 2.866 2.866 2 2 12.1793 12.8695 12.8445 12.1542 13.6793 14.3695 14.3695 13.6793 10.6793 11.3695 15.2619 15.8819 15.2619 15.2619 15.8819 15.2619 9.5719 9.5719 7.9519 7.9519 6.4519 6.5719 2.866 2.866 1.4631 1.4631 2.0368 0.366 -1.366 0.4273 -1.366 -0.5 -2.232 -0.5 -0.5 -2.232 -0.5 0.366 -0.5 1.232 0.366 -0.5 1.232 0.366 1.732 0.7321 1.232 1.232 2.232 0.2321 1.732 0.7321 -1.5781 -1.9766 -0.2879 0.1106 -2.4441 -2.8426 0.1106 -0.2879 -0.7121 -1.1106 -2.8521 -2.232 -1.612 -1.12 -0.5 0.12 -1.0369 1.769 -1.0369 1.769 -0.1709 1.769 2.8521 -0.3879 2.042 0.4221 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 4 4 12 12 13 14 15 15 18 19 19 20 23 24 25 19 21 20 21 13 14 16 17 16 17 22 20 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 418 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CE1DE0632C7B3081408A4032462440083F8A0612A3848983C3E6C980C26A2E4B19B863828E6C011E8E80790C0000E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]-N,N-diethyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-<I>N</I>,<I>N</I>-diethylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]propyl-diethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2OS/c1-3-24(4-2)16-7-17-25-19-13-10-18(11-14-19)12-15-22-23-20-8-5-6-9-21(20)26-22/h5-6,8-15H,3-4,7,16-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WEAMLVVPKWTPNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.17658463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.17658463 26 0 0 0 1 0 1 0 1 -1