60579411 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 51 16 8 8 8 7 7 7 6 6 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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 21 21 22 22 23 23 24 24 25 26 26 27 28 29 30 30 30 20 25 9 13 19 29 19 20 42 20 21 26 29 48 9 10 11 12 13 16 14 17 15 18 19 15 31 32 33 34 35 36 37 38 39 40 41 22 25 23 24 27 43 28 44 45 27 28 46 47 30 49 50 51 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 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 42 43 44 45 46 47 48 49 50 51 8.3497 4.6783 6.7619 13.5549 6.7619 8.3497 12.5368 3.732 3.732 4.6783 2.866 2.866 5.2619 2 2 4.9889 2.866 2.866 6.2619 7.7619 9.3007 10.1097 10.0052 11.0233 9.3007 11.7278 10.8142 11.8323 13.4503 14.2594 1.4631 1.4631 5.5783 5.1815 4.3996 3.486 2.866 2.246 2.246 2.866 3.486 6.4519 9.4388 11.0881 9.8023 10.7494 12.3987 12.472 14.6238 14.7609 13.8949 -1.9759 -1.1056 0.5652 0.283 -1.1669 -0.3579 1.6843 0.1991 -0.8009 0.5039 0.6991 -1.3009 -0.3009 0.1991 -0.8009 1.4544 1.6991 -2.3009 -0.3009 -1.1669 -0.6669 -0.0791 0.9154 -0.4858 -1.6669 1.0965 1.5032 0.1019 1.2775 1.8653 0.5091 -1.1109 1.2618 2.0437 1.647 1.6991 2.3191 1.6991 -2.3009 -2.9209 -2.3009 -1.7038 1.1676 -1.1024 -2.0313 2.1198 -0.1502 2.3009 1.3637 2.2297 2.3669 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 8 8 8 9 10 11 12 14 21 22 22 23 24 26 26 20 25 9 13 20 21 9 10 11 12 13 14 15 15 25 23 24 27 28 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016240000030600000000000004801FC00001E04100000000C0C85DE00B3D7D2C81448AC03A572740282F8A9652A39098835F46CD88E26B2E4BDBF873928ECD513D8E9A798DFF2EEC8000300001800009000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-acetamidophenyl)thiazol-2-yl]-3,4,7-trimethyl-benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-acetamidophenyl)-2-thiazolyl]-3,4,7-trimethyl-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-acetamidophenyl)thiazol-2-yl]-3,4,7-trimethyl-coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O3S/c1-12-5-6-13(2)20-19(12)14(3)21(29-20)22(28)26-23-25-18(11-30-23)16-7-9-17(10-8-16)24-15(4)27/h5-11H,1-4H3,(H,24,27)(H,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQJNSTPMPBMWFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C(OC2=C(C=C1)C)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C(OC2=C(C=C1)C)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.13036271 30 0 0 0 0 0 0 0 1 -1