66830862 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 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 4 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 15 15 15 16 16 17 17 18 10 11 14 36 14 6 9 10 6 7 19 20 21 22 8 23 24 12 14 25 11 13 15 16 26 27 28 17 29 30 31 32 18 33 18 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 8 7 12 14 25 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 4.6783 8.5458 6.8994 4.6783 5.9674 4.9889 6.2781 7.2566 3.732 5.2619 3.732 7.9244 2.866 7.5673 6.2619 2.866 2 2 5.988 6.5812 4.9684 4.3751 6.2575 5.6643 7.064 7.463 8.3385 8.3859 2.866 6.2619 6.8819 6.2619 2.866 1.4631 1.4631 8.7384 -2.7369 2.3428 2.8809 -1.1274 0.0293 -0.1769 0.9799 1.1861 -1.4321 -1.9321 -2.4321 0.4418 -0.9321 2.1366 -1.9321 -2.9321 -1.4321 -2.4321 -0.5903 -0.058 0.4428 -0.0895 1.5995 1.0672 0.5968 0.0277 -0.0197 0.8558 -0.3121 -2.5521 -1.9321 -1.3121 -3.5521 -1.1221 -2.7421 2.9321 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 8 9 9 11 13 16 17 10 11 9 10 12 11 13 16 17 18 18 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E072300040000000000000000000000000016000000030000000000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17NO2S/c1-10(14(16)17)6-5-9-15-11(2)18-13-8-4-3-7-12(13)15/h3-4,7-8,10H,5-6,9H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJJOOMQKSKYJDR-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.10582499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18NO2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O 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 2021.05.07 264.10582499 18 1 0 1 0 0 0 0 1 -1