67058141 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 42 43 44 16 8 8 8 8 7 6 6 6 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 17 19 19 20 21 21 21 22 22 23 23 24 24 25 18 19 7 15 12 17 16 44 16 18 20 8 9 26 10 11 16 27 28 13 29 14 30 13 14 31 32 21 33 34 18 35 36 20 22 23 37 38 39 24 40 25 41 25 42 43 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 7 2 8 9 26 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 42 43 44 4.6783 11.2619 6.7619 12.7619 12.7619 4.6783 10.7619 9.7619 11.2619 9.2619 9.2619 7.7619 8.2619 8.2619 12.2619 12.2619 6.2619 5.2619 3.732 3.732 12.7619 2.866 2.866 2 2 11.3819 10.6793 11.3695 9.5719 9.5719 7.9519 7.9519 12.1542 12.8445 6.8445 6.1542 13.2988 13.0719 12.2249 2.866 2.866 1.4631 1.4631 13.3819 1.6038 0.799 -0.067 -1.799 -0.067 -0.0057 -0.067 -0.067 -0.933 -0.933 0.799 -0.067 -0.933 0.799 0.799 -0.933 0.799 0.799 1.299 0.299 1.6651 1.799 -0.201 1.299 0.299 -0.067 -1.1451 -1.5436 -1.47 1.336 -1.47 1.336 0.1885 0.587 1.0111 1.4096 1.3551 2.202 1.9751 2.419 -0.821 1.609 -0.011 -1.799 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 8 10 11 12 12 19 19 20 22 23 24 18 19 18 20 9 10 11 13 14 13 14 20 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C1CA1DE0232CFB2081608AC0324F24C0483F8A0612A3848983D366C980E26B6E4B19B877828E5E011F8E80798E8AC8E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxy-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxypropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxypropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxypropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxy-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxy-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19NO4S/c1-2-23-16(11-19(21)22)13-7-9-14(10-8-13)24-12-18-20-15-5-3-4-6-17(15)25-18/h3-10,16H,2,11-12H2,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZIDOZMDFSQUIFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.10347926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.10347926 25 1 0 1 0 0 0 0 1 -1