2864614 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 16 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 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 6 7 7 8 8 9 9 10 10 11 12 12 14 15 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 16 19 8 13 11 20 14 23 13 8 16 29 16 17 9 27 10 12 11 13 14 15 28 15 30 18 19 21 22 31 32 33 34 24 35 25 36 37 38 39 26 40 26 41 42 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 8 2 6 9 27 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 8.1078 6.9939 4.5981 2.866 6.721 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 3.732 10.324 11.0312 2 11.2369 11.9441 12.0469 5.9729 4.5981 6.3069 3.1951 9.5178 4.042 3.1951 3.422 9.8218 10.9675 1.69 1.4631 2.31 11.3006 12.4463 12.6128 -2.6872 0.1872 2.1872 1.1872 1.9424 -1.5681 -1.1039 -0.6176 -0.3128 0.6872 1.1872 -0.8128 0.9919 0.6872 -0.3128 -1.7743 -1.6024 -1.1941 -2.5809 2.6872 -0.1994 -1.7805 0.6872 0.2089 -1.3722 -0.3774 -1.0569 -1.4328 -2.0296 -0.6228 -3.0409 3.2241 2.9972 2.1502 0.1642 -2.3972 1.2241 0.3772 0.1502 0.8256 -1.7357 -0.1243 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 9 9 10 11 12 14 17 18 18 21 22 24 25 16 19 16 17 6 10 12 11 14 15 15 19 21 22 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B380040000000000000000000000000016240000030600000000000004801D000001E04100000000C0CE5DE06B39F92C81408AC0324F26C0082F8A9652A390988B53EACD98D27B6A4BD1B8E316A6DE0130AA927FEF8BE8EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-[(4-phenylthiazol-2-yl)amino]-3H-isobenzofuran-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-[(4-phenyl-2-thiazolyl)amino]-3H-isobenzofuran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-3<I>H</I>-2-benzofuran-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-3H-2-benzofuran-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-3H-2-benzofuran-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-3-[(4-phenylthiazol-2-yl)amino]phthalide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N2O4S/c1-23-14-9-8-12-15(16(14)24-2)18(22)25-17(12)21-19-20-13(10-26-19)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSUOYDGRDXFTGZ-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 2021.05.07 368.08307817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)C(OC2=O)NC3=NC(=CS3)C4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C2=C(C=C1)C(OC2=O)NC3=NC(=CS3)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.08307817 26 1 0 1 0 0 0 0 1 -1