60194688 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 8 8 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 20 20 21 21 22 22 23 24 24 24 16 18 7 8 12 24 15 38 15 16 19 9 10 15 12 14 25 26 27 28 29 30 13 16 17 13 31 17 32 33 19 20 21 22 34 23 35 23 36 37 39 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 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 38 39 40 41 4.6783 9.2619 8.2619 11.2619 9.7619 4.6783 9.7619 8.2619 10.6279 8.8958 6.2619 7.7619 6.7619 7.7619 10.2619 5.2619 6.7619 3.732 3.732 2.866 2.866 2 2 7.7619 10.9379 11.1648 10.3179 8.5858 8.3589 9.2058 6.4519 8.0719 6.4519 2.866 2.866 1.4631 1.4631 11.5719 8.2988 7.4519 7.2249 0.8047 0 1.732 -1.732 -2.5981 -0.8047 -0.866 -0 -0.366 -1.366 -0 0.866 0.866 -0.866 -1.732 -0 -0.866 0.5 -0.5 1 -1 0.5 -0.5 2.5981 -0.903 -0.056 0.1709 -0.8291 -1.676 -1.903 1.403 -1.403 -1.403 1.62 -1.62 0.81 -0.81 -2.269 2.9081 3.135 2.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 11 11 12 14 18 18 19 20 21 22 16 18 16 19 12 14 13 17 13 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 458 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C4C81DE0232CFB2081608AC0324F24C0283F8A0612A3848983D76EC980D26A2E4B19F86782AE4C011EBE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO4S/c1-18(2,17(20)21)23-13-9-8-11(10-14(13)22-3)16-19-12-6-4-5-7-15(12)24-16/h4-10H,1-3H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBKLFVFRVBJDQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)O)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)O)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC 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 2021.05.07 343.08782920 24 0 0 0 0 0 0 0 1 -1