58797621 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 16 8 8 7 7 7 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 5 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 18 18 19 20 20 21 21 22 22 23 24 24 24 14 16 17 18 12 15 15 8 9 10 11 13 16 17 19 12 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 38 39 40 17 19 20 22 21 41 23 24 23 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 13 6 15 14 38 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 7.7157 5.5443 10.3893 9.3712 12.9209 7.7157 5.5443 12.1119 13.7299 13.5087 12.3331 11.1983 8.6668 8.6668 9.4758 7.1279 6.1279 4.5981 4.5981 3.732 2.866 3.732 2.866 2 11.7652 12.5579 14.0943 14.2315 13.3655 13.0071 13.8731 14.0103 12.8347 11.9687 11.8315 11.545 10.7523 8.5698 8.7956 9.2834 3.732 3.732 2.3291 2.31 1.4631 1.69 -1.4385 0.1753 0.0516 1.4529 0.8204 0.1796 -1.4342 0.2326 1.4082 0.0114 1.6294 0.6394 -0.1294 -1.1294 0.4583 -0.6294 -0.6294 -0.1294 -1.1294 0.3706 -0.1294 -1.6294 -1.1294 0.3706 -0.2814 -0.198 0.9066 1.7726 1.9098 -0.353 -0.4902 0.3758 1.9939 2.131 1.265 1.1534 1.0701 0.4829 -1.7359 -1.0646 0.9906 -2.2494 -1.4394 0.9075 0.6806 -0.1664 8 8 8 8 5 8 8 8 8 8 8 2 2 7 7 13 18 18 19 20 21 22 17 18 17 19 15 19 20 22 21 23 23 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000016200000030000000000000005801F000001E04000000000C28E5DE06B2C9B3081408AC0324F24C0083F0A0610A3848983DB864980A20A2E09191872008608000F8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl-[2-[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carbonyl]oxyethyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl-[2-[[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazol-4-yl]-oxomethoxy]ethyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl-[2-[(4<I>S</I>)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbonyl]oxyethyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl-[2-[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbonyl]oxyethyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl-[2-[[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyloxy]ethyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl-[2-[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-2-thiazoline-4-carbonyl]oxyethyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N3O2S2/c1-11-5-6-12-14(9-11)24-16(18-12)15-19-13(10-23-15)17(21)22-8-7-20(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3/q+1/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KICOHBBANOEEDF-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.11534430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N3O2S2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=NC(CS3)C(=O)OCC[N+](C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=N[C@H](CS3)C(=O)OCC[N+](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.11534430 24 1 1 0 0 0 0 0 1 -1