64370727 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 16 8 8 7 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 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 14 14 15 16 16 17 17 18 18 19 13 14 12 31 12 6 9 11 13 15 7 10 12 8 20 21 9 22 23 24 25 26 27 28 13 29 30 15 16 17 18 32 19 33 19 34 35 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 2 2 1 1 1 1 2 1 1 6 4 7 10 12 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 4.6783 9.4037 9.0436 6.7619 4.6783 7.7564 7.9643 7.0983 6.3551 7.8609 6.2619 8.7346 5.2619 3.732 3.732 2.866 2.866 2 2 8.2165 8.554 6.6375 7.4627 5.8182 5.9907 8.4775 7.9257 7.2443 6.8445 6.1542 10.0101 2.866 2.866 1.4631 1.4631 1.5291 -0.7814 0.9128 -0.1417 -0.0804 -0.2462 -1.2244 -1.7244 -1.0552 0.7483 0.7244 -0.0383 0.7244 1.2244 0.2244 1.7244 -0.2756 1.2244 0.2244 -1.7908 -1.0328 -2.1392 -2.2259 -0.7452 -1.5568 0.6835 1.3649 0.8131 0.9364 1.3349 -0.6525 2.3444 -0.8956 1.5344 -0.0856 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 14 14 15 16 17 18 13 14 13 15 10 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 365 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 00000371E0733000400000000000000000000000000162C0000030000000000000005801F000001E04000800000C88C1D60432C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60B2E091B1946008648000F8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-2-methylpyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-2-methylpyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-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)-2-methyl-proline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c1-14(13(17)18)7-4-8-16(14)9-12-15-10-5-2-3-6-11(10)19-12/h2-3,5-6H,4,7-9H2,1H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGQTXEHIIHKAIU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCCN1CC2=NC3=CC=CC=C3S2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCCN1CC2=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 2021.05.07 276.09324893 19 1 0 1 0 0 0 0 1 -1