62820956 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 16 16 17 17 18 18 19 12 14 11 33 11 6 7 8 12 15 9 10 11 12 20 21 13 22 23 24 25 26 27 28 29 30 31 32 15 16 17 18 34 19 35 19 36 37 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 2 2 1 1 1 1 2 1 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 4.6783 9.2619 9.2619 6.7619 4.6783 7.7619 6.2619 6.2619 7.7619 7.7619 8.7619 5.2619 6.7619 3.732 3.732 2.866 2.866 2 2 6.8445 6.1542 5.7869 5.7869 7.1419 7.7619 8.3819 8.3819 7.7619 7.1419 6.2249 7.0719 7.2988 9.8819 2.866 2.866 1.4631 1.4631 1.6038 0.799 -0.933 -0.067 -0.0057 -0.067 0.799 -0.933 -1.067 0.933 -0.067 0.799 -1.799 1.299 0.299 1.799 -0.201 1.299 0.299 1.0111 1.4096 -0.5345 -1.3315 -1.067 -1.687 -1.067 0.933 1.553 0.933 -2.109 -2.336 -1.489 0.799 2.419 -0.821 1.609 -0.011 8 8 8 8 8 8 8 8 8 8 1 1 5 5 14 14 15 16 17 18 12 14 12 15 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 2021.05.07 335 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04000800000C88C1D60432C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60A2E091B1946008608000F8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18N2O2S/c1-4-16(14(2,3)13(17)18)9-12-15-10-7-5-6-8-11(10)19-12/h5-8H,4,9H2,1-3H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NUHOUYQCVXYHAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=NC2=CC=CC=C2S1)C(C)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=NC2=CC=CC=C2S1)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 2021.05.07 278.10889899 19 0 0 0 0 0 0 0 1 -1