65072234 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 6 7 7 8 8 9 9 9 12 12 12 13 13 14 15 15 16 16 17 17 18 11 13 10 28 10 7 8 9 11 14 7 8 10 19 20 21 22 23 11 12 24 25 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 9 4 11 12 24 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 8.969 7.469 6.7619 4.6783 7.469 6.5031 7.7278 6.2619 7.969 5.2619 6.7619 3.732 3.732 2.866 2.866 2 2 7.0916 5.9042 6.3426 8.3267 7.8883 6.8819 7.2988 7.0719 6.2249 9.279 2.866 2.866 1.4631 1.4631 2.2161 -1.5454 -2.4114 0.5454 0.6067 -0.6794 -0.4205 0.2866 1.4114 -1.5454 1.4114 2.2774 1.9114 0.9114 2.4114 0.4114 1.9114 0.9114 -1.1712 -0.2601 -1.0194 0.1261 0.8854 1.4114 1.9674 2.8144 2.5874 -2.0823 3.0314 -0.2086 2.2214 0.6014 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 9 13 13 14 15 16 17 11 13 11 14 12 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 2021.05.07 333 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 00000371C073300040000000000000000000000058016000000030000000000000005801F000001E04000800000D28C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860AAE09191946008628000E8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]azetidine-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-azetidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]azetidine-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]azetidine-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]azetidine-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]azetidine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N2O2S/c1-8(15-6-9(7-15)13(16)17)12-14-10-4-2-3-5-11(10)18-12/h2-5,8-9H,6-7H2,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYIAEXUWICQRPC-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 2021.05.07 262.07759887 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 CC(C1=NC2=CC=CC=C2S1)N3CC(C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CC(C3)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