60091308 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 59 60 61 62 63 64 65 66 16 8 8 8 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 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 1 1 5 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 29 30 31 32 32 32 16 17 12 21 18 31 31 13 14 16 7 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 15 43 44 45 46 17 19 18 47 48 49 50 51 20 22 52 53 23 54 25 55 27 28 26 56 26 57 25 29 30 58 59 29 60 30 61 62 63 32 64 65 66 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 20 16 55 25 24 58 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 59 60 61 62 63 64 65 66 4.6783 10.7619 6.2781 7.9244 4.6783 13.7619 14.2619 12.7619 15.2619 12.2619 15.7619 11.2619 3.732 4.9889 16.7619 5.2619 3.732 5.9674 2.866 6.2619 9.7619 2.866 2 7.7619 6.7619 2 9.2619 9.2619 8.2619 8.2619 7.2566 7.5673 14.3445 13.6542 13.6793 14.3695 12.1793 12.8695 15.8445 15.1542 12.8445 12.1542 15.1793 15.8695 10.6793 11.3695 4.9684 4.3751 16.7619 17.3819 16.7619 5.988 6.5812 2.866 6.5719 2.866 1.4631 6.4519 1.4631 9.5719 9.5719 7.9519 7.9519 8.1566 7.7599 6.978 -0.674 -0.7353 3.0427 2.5046 0.9354 -2.4674 -3.3334 -2.4674 -3.3334 -1.6014 -4.1994 -1.6014 0.6307 1.886 -4.1994 0.1307 -0.3693 2.0922 1.1307 0.1307 -0.7353 -0.8693 0.6307 -0.7353 -0.7353 -0.3693 0.1307 -1.6014 0.1307 -1.6014 3.2489 4.1994 -2.2553 -1.8568 -3.5455 -3.944 -2.6794 -3.078 -3.1214 -2.7228 -1.3893 -0.9908 -4.4115 -4.81 -1.8134 -2.2119 2.5056 1.9733 -4.8194 -4.1994 -3.5794 1.4725 2.0048 1.7507 0.6676 -1.4893 0.9407 -1.2723 -0.6793 0.6676 -2.1383 0.6676 -2.1383 4.0068 4.7888 4.392 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 1 1 5 5 13 13 17 19 20 21 21 22 23 24 24 27 28 16 17 13 16 17 19 22 23 25 27 28 26 26 29 30 29 30 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CE1DE0632CFB30C1408AC0324F24C0083F8A0612A3848D83C3E6C980E26A2E4B19B873828E4C011F8E80790C0A00E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-(4-octoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]ethyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid 2-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid 2-[2-[2-(4-octoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H34NO3S/c1-3-4-5-6-7-10-20-31-24-16-13-23(14-17-24)15-18-27-28(19-21-30-22(2)29)25-11-8-9-12-26(25)32-27/h8-9,11-18H,3-7,10,19-21H2,1-2H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNLMDRGOLWLJOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.22594012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H34NO3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCOC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCOC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCOC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCOC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.22594012 32 0 0 0 1 0 1 0 1 -1