65059981 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 8 13 12 34 12 6 7 10 8 14 8 9 19 11 12 20 21 22 23 24 25 26 27 28 29 14 15 16 17 30 18 31 18 32 33 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 2 2 1 1 1 1 2 1 1 6 4 8 9 19 3 1 7 4 11 12 20 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 4.6783 9.2619 7.7619 6.7619 4.6783 6.2619 7.7619 5.2619 6.7619 6.2619 8.2619 8.2619 3.732 3.732 2.866 2.866 2 2 5.9519 7.4519 7.2988 7.0719 6.2249 5.7249 5.9519 6.7988 8.7988 8.5719 7.7249 2.866 2.866 1.4631 1.4631 9.5719 1.6038 -0.933 -1.799 -0.067 -0.0057 0.799 -0.067 0.799 1.6651 -0.933 0.799 -0.933 1.299 0.299 1.799 -0.201 1.299 0.299 0.2621 0.4699 1.3551 2.202 1.9751 -0.623 -1.47 -1.243 0.489 1.336 1.109 2.419 -0.821 1.609 -0.011 -1.47 8 8 8 8 3 3 8 8 8 8 8 8 1 1 5 5 6 7 13 13 14 15 16 17 8 13 8 14 9 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 2021.05.07 313 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 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60A2E091B1946008608000F8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-yl)ethyl-methyl-amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-yl)ethyl-methyl-amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(1,3-benzothiazol-2-yl)ethyl-methyl-amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N2O2S/c1-8(15(3)9(2)13(16)17)12-14-10-6-4-5-7-11(10)18-12/h4-9H,1-3H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XIRMVAQWIYHLQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N(C)C(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N(C)C(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 2021.05.07 264.09324893 18 2 0 2 0 0 0 0 1 -1