56023544 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 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 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 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 18 20 20 22 22 23 23 24 26 26 27 28 28 28 25 27 12 13 19 21 11 19 36 21 25 41 25 26 9 15 16 21 29 30 12 14 20 17 18 22 14 19 31 17 32 18 33 34 35 23 37 24 38 24 39 40 27 28 42 43 44 45 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 42 43 44 45 12.3551 4.6783 6.7619 10.7619 6.7619 12.2619 13.7564 9.7619 10.7619 3.732 7.7619 3.732 5.2619 4.6783 9.2619 9.2619 8.2619 8.2619 6.2619 2.866 11.2619 2.866 2 2 12.7619 13.9643 13.0983 14.8779 11.3445 10.6542 4.8709 9.5719 9.5719 7.9519 7.9519 6.4519 2.866 2.866 1.4631 1.4631 12.5719 13.0335 14.6257 15.4443 15.13 -1.9212 0.7856 2.4564 -1.0077 0.7244 -0.1417 -1.1122 0.7244 0.7244 2.0904 0.7244 1.0904 1.5904 2.3951 1.5904 -0.1417 1.5904 -0.1417 1.5904 2.5904 -0.1417 0.5904 2.0904 1.0904 -1.0077 -2.0904 -2.5904 -2.4971 0.9364 1.3349 2.9844 2.1273 -0.6786 2.1273 -0.6786 0.1874 3.2104 -0.0296 2.4004 0.7804 0.3953 -3.207 -3.0635 -2.7493 -1.9307 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 7 7 8 8 10 10 10 11 11 12 13 15 16 20 22 23 26 25 27 12 13 25 26 15 16 12 14 20 17 18 22 14 17 18 23 24 24 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016240000030600000000000004801FC00001E04100000000C0C85DE00B3D7D2C81448AC03A572740282F8A9652A39098815D66CC88E2632E4BDBF873928ECD513D8E9A798DFA2EE08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[(4-methylthiazol-2-yl)amino]-2-oxo-ethyl]phenyl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[(4-methyl-2-thiazolyl)amino]-2-oxoethyl]phenyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxidanylidene-ethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-keto-2-[(4-methylthiazol-2-yl)amino]ethyl]phenyl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17N3O3S/c1-13-12-28-21(22-13)24-19(25)10-14-6-8-16(9-7-14)23-20(26)18-11-15-4-2-3-5-17(15)27-18/h2-9,11-12H,10H2,1H3,(H,23,26)(H,22,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FJLMNXFCBYCMBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.09906259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3 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 2021.05.07 391.09906259 28 0 0 0 0 0 0 0 1 -1