65071118 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 15 15 16 17 17 18 18 19 19 20 14 15 12 34 12 6 8 10 14 16 7 11 12 9 21 22 9 23 24 25 26 13 14 27 28 29 30 31 32 33 16 17 18 19 35 20 36 20 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 7 11 12 3 1 10 4 13 14 27 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 37 38 4.6783 9.4037 9.0436 6.7619 4.6783 7.7564 7.9643 6.3551 7.0983 6.2619 7.8609 8.7346 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 8.2165 8.554 5.8182 5.9907 6.6375 7.4627 6.8819 8.4775 7.9257 7.2443 7.2988 7.0719 6.2249 10.0101 2.866 2.866 1.4631 1.4631 1.5291 -0.7814 0.9128 -0.1417 -0.0804 -0.2462 -1.2244 -1.0552 -1.7244 0.7244 0.7483 -0.0383 1.5904 0.7244 1.2244 0.2244 1.7244 -0.2756 1.2244 0.2244 -1.7908 -1.0328 -0.7452 -1.5568 -2.1392 -2.2259 0.7244 0.6835 1.3649 0.8131 1.2804 2.1273 1.9004 -0.6525 2.3444 -0.8956 1.5344 -0.0856 8 8 8 8 3 3 8 8 8 8 8 8 1 1 5 5 6 10 15 15 16 17 18 19 14 15 14 16 11 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 392 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733000400000000000000000000000000162C0000030000000000000005801F000001E04000800000CA8C1D60432C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60B2E091B1946008648000F8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-proline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O2S/c1-10(17-9-5-8-15(17,2)14(18)19)13-16-11-6-3-4-7-12(11)20-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUDCZHCNGQBTDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCCC3(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCCC3(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 20 2 0 2 0 0 0 0 1 -1