61044309 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 14 15 15 16 16 17 17 18 12 13 11 28 11 6 8 10 12 14 7 11 19 9 20 21 9 22 23 24 25 12 26 27 14 15 16 17 29 18 30 18 31 32 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 2 2 1 1 1 1 2 1 1 6 4 7 11 19 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 4.6783 9.4037 8.1165 6.7619 4.6783 7.7564 7.9643 6.3551 7.0983 6.2619 8.4255 5.2619 3.732 3.732 2.866 2.866 2 2 7.5342 8.2165 8.554 5.8182 5.9907 6.6375 7.4627 6.8445 6.1542 9.8185 2.866 2.866 1.4631 1.4631 1.5291 0.289 1.448 -0.1417 -0.0804 -0.2462 -1.2244 -1.0552 -1.7244 0.7244 0.4969 0.7244 1.2244 0.2244 1.7244 -0.2756 1.2244 0.2244 0.3326 -1.7908 -1.0328 -0.7452 -1.5568 -2.1392 -2.2259 0.9364 1.3349 0.7498 2.3444 -0.8956 1.5344 -0.0856 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 13 13 14 15 16 17 12 13 12 14 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 326 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 00000371C0733000400000000000000000000000000162C0000030000000000000005801F000001E04000800000828C1D60430C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60B2E091B1946008648000F8C8079811020000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)proline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N2O2S/c16-13(17)10-5-3-7-15(10)8-12-14-9-4-1-2-6-11(9)18-12/h1-2,4,6,10H,3,5,7-8H2,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVZDJDJSDWBEMN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)CC2=NC3=CC=CC=C3S2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)CC2=NC3=CC=CC=C3S2)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 2021.05.07 262.07759887 18 1 0 1 0 0 0 0 1 -1