3790826 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 47 48 49 50 16 8 8 8 8 8 8 7 7 6 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 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 19 19 20 20 21 22 22 23 23 24 25 25 25 26 27 28 28 28 29 29 29 30 30 30 18 21 10 15 13 25 16 28 15 24 29 26 30 10 18 33 18 19 11 31 12 14 13 15 16 17 32 17 34 20 21 22 23 35 24 36 27 37 26 38 39 40 27 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 8 11 31 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 45 46 47 48 49 50 8.1078 6.9939 4.5981 2.866 6.721 12.7541 12.9597 6.721 8.4415 6.4103 5.4641 5.4641 4.5981 4.5981 6.4103 3.732 3.732 7.6995 9.3084 10.2212 9.1022 11.0312 10.324 11.9441 3.732 12.0469 11.2369 2 12.6513 13.0625 5.9729 4.5981 6.3069 3.1951 9.5178 10.9675 9.8218 4.042 3.1951 3.422 11.3006 1.69 1.4631 2.31 12.0346 12.5876 13.268 13.6792 13.1263 12.4458 -2.5541 0.3202 2.3202 1.3202 2.0754 -1.8255 0.1639 -1.4351 -0.9709 -0.4845 -0.1798 0.8202 1.3202 -0.6798 1.1249 0.8202 -0.1798 -1.6413 -1.4694 -1.061 -2.4479 -1.6474 -0.0663 -1.2391 2.8202 -0.2444 0.342 0.8202 -2.8202 1.1586 -0.9239 -1.2998 -1.8965 -0.4898 -2.9079 -2.2641 0.2972 3.3571 3.1302 2.2833 0.9587 1.3571 0.5102 0.2833 -2.7565 -3.4369 -2.8839 1.0949 1.7753 1.2224 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 10 11 11 12 13 14 16 19 20 20 22 23 24 26 18 21 18 19 8 12 14 13 16 17 17 21 22 23 24 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016240000030600000000000004801D000001E04100000000C0CE5DE06B39F92C81408AC0324F26C0082F8A9652A390988B53EACD98D27B6A4BD1B8E316A6DE0130AA927FEF8BF8EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]amino]-6,7-dimethoxy-3H-isobenzofuran-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]amino]-6,7-dimethoxy-3H-isobenzofuran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3<I>H</I>-2-benzofuran-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-dimethoxy-3H-2-benzofuran-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]amino]-6,7-dimethoxy-phthalide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O6S/c1-25-14-7-5-11(9-16(14)27-3)13-10-30-21(22-13)23-19-12-6-8-15(26-2)18(28-4)17(12)20(24)29-19/h5-10,19H,1-4H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PLJVQWKFBFPDFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.10420754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)NC3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=CSC(=N2)NC3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.10420754 30 1 0 1 0 0 0 0 1 -1