53658578 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 53 54 55 56 57 58 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 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 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 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 23 23 24 25 25 26 26 27 27 28 22 23 11 14 5 6 7 22 24 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 41 42 43 44 45 46 47 48 15 16 18 49 19 50 18 19 20 51 52 21 53 22 54 24 25 26 27 55 28 56 28 57 58 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 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 20 17 53 21 22 54 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 53 54 55 56 57 58 4.6783 10.7619 13.7619 4.6783 12.7619 14.2619 14.2619 12.2619 15.2619 15.2619 11.2619 15.7619 15.7619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 12.1793 12.8695 13.6793 14.3695 14.3695 13.6793 12.8445 12.1542 15.8445 15.1542 15.1542 15.8445 10.6793 11.3695 15.2249 16.0719 16.2988 16.2988 16.0719 15.2249 9.5719 9.5719 7.9519 7.9519 6.4519 6.5719 2.866 2.866 1.4631 1.4631 2.4698 0.799 -0.933 0.8603 -0.933 -1.799 -0.067 -0.067 -1.799 -0.067 -0.067 -2.6651 0.799 0.799 -0.067 1.6651 0.799 -0.067 1.6651 0.799 1.6651 1.6651 2.1651 1.1651 2.6651 0.6651 2.1651 1.1651 -1.1451 -1.5436 -2.0111 -2.4096 0.5436 0.1451 0.1451 0.5436 -1.587 -1.1885 -0.6776 -0.279 -0.279 -0.6776 -2.9751 -3.202 -2.3551 0.489 1.336 1.109 -0.6039 2.202 -0.6039 2.202 0.2621 2.202 3.2851 0.0451 2.4751 0.8551 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 4 4 14 14 15 16 17 17 20 23 23 24 25 26 27 22 23 22 24 15 16 18 19 18 19 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 444 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 11 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-dipropyl-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-dipropyl-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>-dipropylpropan-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-dipropylpropan-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-dipropyl-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-dipropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30N2OS/c1-3-16-26(17-4-2)18-7-19-27-21-13-10-20(11-14-21)12-15-24-25-22-8-5-6-9-23(22)28-24/h5-6,8-15H,3-4,7,16-19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ARPVKVOLLLECSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.20788476 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCC)CCCOC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCC)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 2021.05.07 394.20788476 28 0 0 0 1 0 1 0 1 -1