66830878 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 35 16 8 8 7 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 5 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 11 12 17 31 17 6 9 12 7 18 19 8 20 21 10 22 23 11 13 17 24 25 14 26 15 27 16 28 16 29 30 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 3.388 3.2152 7.0827 5.4364 3.2152 3.5259 4.5044 4.815 2.269 5.7935 2.269 3.7988 1.403 1.403 0.5369 0.5369 6.1042 3.5053 2.912 4.5249 5.1182 4.7945 4.2012 5.8141 6.4074 4.4188 1.403 1.403 0 0 7.2753 0 3.3118 8.3915 8.9296 4.9212 5.8718 6.078 7.0285 4.6165 7.2347 3.6165 4.1165 5.1165 3.1165 4.6165 3.6165 8.1852 6.4914 5.9591 5.4583 5.9906 7.6482 7.1159 6.6151 7.1474 4.1165 5.7365 2.4965 4.9265 3.3065 8.9808 8 8 8 8 8 8 8 8 8 8 2 2 5 5 9 9 11 13 14 15 11 12 9 12 11 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 247 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040100000000000000000000000016000000030000000000000005801F000001E04000800000808C1D604B4C9B30C1208AC0124F34C0083F0A0710A3848D83D3864980820B2E09191846008648000C8C8079811020000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-3-ium-3-yl)valeric acid;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13NO2S.BrH/c14-12(15)7-3-4-8-13-9-16-11-6-2-1-5-10(11)13;/h1-2,5-6,9H,3-4,7-8H2;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVRVBKJQYIXJKJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.99286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14BrNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[N+](=CS2)CCCCC(=O)O.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[N+](=CS2)CCCCC(=O)O.[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.99286 17 0 0 0 0 0 0 0 2 -1