53694223 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 45 46 16 8 8 8 8 8 7 6 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 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 17 17 18 20 20 21 21 22 23 24 24 25 25 26 27 15 18 8 12 13 17 12 19 26 46 16 18 9 10 11 28 29 30 31 32 33 34 35 36 13 37 38 19 20 21 16 24 25 22 23 19 22 39 23 40 41 42 26 43 27 44 27 45 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 42 43 44 45 46 6.0812 12.1648 9.6648 10.6648 8.1648 2.5369 6.0812 12.6648 13.1648 13.5309 11.7988 11.1648 10.6648 8.1648 5.135 5.135 9.1648 6.6648 7.6648 9.1648 7.6648 9.6648 8.1648 4.269 4.269 3.403 3.403 12.6279 13.4748 13.7018 13.8409 14.0678 13.2209 11.4888 11.2619 12.1088 11.2474 10.5572 9.4748 7.0448 10.2848 7.8548 4.269 4.269 2.866 2 3.3358 -1.799 -0.933 -2.6651 3.3971 3.5311 1.7264 -2.6651 -3.5311 -2.1651 -3.1651 -1.799 -0.933 1.6651 3.0311 2.0311 -0.067 2.5311 2.5311 1.6651 0.799 0.799 -0.067 3.5311 1.5311 3.0311 2.0311 -3.8411 -4.068 -3.2211 -2.702 -1.8551 -1.6281 -2.6281 -3.4751 -3.702 -0.721 -0.3224 2.202 0.799 0.799 -0.6039 4.1511 0.9111 1.7211 3.2211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 14 14 15 15 16 17 17 20 21 24 25 26 15 18 16 18 20 21 16 24 25 22 23 22 23 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 541 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C4CA1DE0232CFB2081608AC03A4F24C0283F8A0672A3848983DF66CD80D26B2E6B5BF867928E4C011EAF987B8CC80CE20400004000001004080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 2-[4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)-oxomethyl]phenoxy]acetic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>tert</I>-butyl 2-[4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 2-[4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 2-[4-[(6-oxidanyl-1,3-benzothiazol-2-yl)carbonyl]phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)phenoxy]acetic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19NO5S/c1-20(2,3)26-17(23)11-25-14-7-4-12(5-8-14)18(24)19-21-15-9-6-13(22)10-16(15)27-19/h4-10,22H,11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BPJNCFAHXKUKNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.09839388 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)COC1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)COC1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.09839388 27 0 0 0 0 0 0 0 1 -1