66963092 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 35 16 16 8 8 7 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 6 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 14 15 15 16 16 17 17 18 20 20 20 12 13 12 20 19 38 19 8 11 12 8 9 21 22 23 24 10 25 26 14 27 28 13 15 16 19 29 30 17 31 18 32 18 33 34 35 36 37 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 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 3.7503 3.2152 4.7988 7.3934 7.7506 3.2152 4.5044 3.5259 4.815 5.7935 2.269 3.7988 2.269 6.1042 1.403 1.403 0.5369 0.5369 7.0827 5.2988 4.5249 5.1182 3.5053 2.912 4.7945 4.2012 5.8141 6.4074 6.0836 5.4904 1.403 1.403 0 0 4.7619 5.6088 5.8358 8 0 3.3123 4.117 9.3425 7.6477 4.9218 6.0785 5.8723 7.029 7.2352 4.617 4.117 3.617 8.1858 5.117 3.117 4.617 3.617 8.392 3.251 5.4588 5.9912 6.492 5.9596 7.6487 7.1164 6.6156 7.1479 8.8054 8.2731 5.737 2.497 4.927 3.307 2.941 2.7141 3.561 9.4704 8 8 8 8 8 8 8 8 8 8 2 2 6 6 11 11 13 15 16 17 12 13 11 12 13 15 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E072300060100000000000000000000000016000000030000000000000005801F000001E04000800000808C1D604B2C9B30C1208AC0124F24C0083F1A0610A3848D83D3864980820B2E09191846008648000C8C8079848000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic acid;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic acid;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17NO2S2.BrH/c1-18-14-15(10-6-2-3-9-13(16)17)11-7-4-5-8-12(11)19-14;/h4-5,7-8H,2-3,6,9-10H2,1H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXWPWKNYJDNFEZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.99623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18BrNO2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.99623 20 0 0 0 0 0 0 0 2 -1