54582346 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 16 8 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 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 26 27 27 27 28 28 28 9 10 17 47 17 6 7 9 21 27 28 8 29 30 10 12 11 31 32 14 13 17 33 34 15 35 16 36 18 37 16 38 39 19 40 22 41 22 23 24 25 26 42 25 45 26 46 43 44 48 49 50 51 52 53 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 14 9 37 18 40 19 2 1 19 18 41 22 42 20 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 44 45 46 47 48 49 50 51 52 53 4.6783 4.2746 2.9854 4.6783 12.2619 4.9889 3.732 4.3211 5.2619 3.732 4.6318 2.866 2.866 6.2619 2 2 3.9639 6.7619 7.7619 9.2619 11.2619 8.2619 9.7619 9.7619 10.7619 10.7619 12.7619 12.7619 5.5359 5.3715 3.7742 3.9385 5.1787 5.0143 2.866 2.866 6.5719 1.4631 1.4631 6.4519 8.0719 7.9519 11.0719 11.0719 9.4519 9.4519 3.8605 12.2249 13.0719 13.2988 13.2988 13.0719 12.2249 -2.3089 3.6408 2.484 -0.6994 -3.2362 0.2511 -1.0041 0.9954 -1.5041 -2.0041 1.9459 -0.5041 -2.5041 -1.5041 -1.0041 -2.0041 2.6902 -2.3702 -2.3702 -3.2362 -3.2362 -3.2362 -4.1022 -2.3702 -4.1022 -2.3702 -4.1022 -2.3702 -0.0409 0.739 1.2874 0.5075 1.6539 2.4338 0.1159 -3.1241 -0.9672 -0.6941 -2.3141 -2.9071 -1.8332 -3.7731 -4.6392 -1.8332 -4.6392 -1.8332 4.1022 -4.4122 -4.6392 -3.7922 -2.6802 -1.8332 -2.0602 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 10 12 13 15 20 20 21 21 23 24 9 10 7 9 10 12 13 15 16 16 23 24 25 26 25 26 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 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 1 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8073480000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1<I>E</I>,3<I>E</I>)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O2S/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22/h3-6,8-11,13-16H,7,12,17H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INPJAJNFDNKPNV-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.16367422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N2O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.16367422 28 0 0 0 2 2 0 0 1 -1