65063983 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 39 40 41 16 8 8 7 7 6 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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 15 16 12 37 12 7 9 11 15 17 7 8 10 12 22 23 9 24 25 26 27 13 28 29 14 15 30 31 32 33 34 35 36 17 18 19 20 38 21 39 21 40 41 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 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 10 12 3 1 11 4 14 15 30 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 39 40 41 4.6783 7.9643 9.4643 6.7619 4.6783 7.9643 7.7564 7.0983 6.3551 8.9425 6.2619 8.4643 9.2515 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 8.373 7.7564 6.6375 7.4627 5.8182 5.9907 8.9641 9.5564 6.8819 9.8411 9.4431 8.6618 7.2988 7.0719 6.2249 8.2743 2.866 2.866 1.4631 1.4631 2.4136 -2.0719 -1.2059 0.7428 0.8041 -0.3399 0.6383 -0.8399 -0.1707 -0.1319 1.6088 -1.2059 0.8191 2.4749 1.6088 2.1088 1.1088 2.6088 0.6088 2.1088 1.1088 0.7031 1.2583 -1.2547 -1.3414 0.1393 -0.6723 -0.7516 -0.2182 1.6088 0.6275 1.4088 1.0107 2.1649 3.0118 2.7849 -2.6088 3.2288 -0.0112 2.4188 0.7988 8 8 8 8 3 3 8 8 8 8 8 8 1 1 5 5 6 11 16 16 17 18 19 20 15 16 15 17 10 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030000000000000005801F000001E04000800000E28C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8073400000B00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-ethyl-pyrrolidine-3-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]-3-ethyl-3-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]-3-ethylpyrrolidine-3-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]-3-ethylpyrrolidine-3-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]-3-ethyl-pyrrolidine-3-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]-3-ethyl-pyrrolidine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c1-3-16(15(19)20)8-9-18(10-16)11(2)14-17-12-6-4-5-7-13(12)21-14/h4-7,11H,3,8-10H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYWDLMJRTAEUQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CCN(C1)C(C)C2=NC3=CC=CC=C3S2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CCN(C1)C(C)C2=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 2021.05.07 304.12454906 21 2 0 2 0 0 0 0 1 -1