60550474 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 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 21 23 23 24 25 26 27 28 28 28 22 26 9 11 17 27 17 22 38 18 22 23 27 42 9 10 12 14 11 29 17 13 30 15 19 15 31 32 18 20 21 26 33 34 35 24 36 25 37 24 25 39 40 41 28 43 44 45 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 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 9.2157 5.5443 7.6279 14.4209 7.6279 9.2157 13.4028 4.5981 4.5981 5.5443 6.1279 3.732 2.866 3.732 2.866 10.9758 7.1279 10.1667 2 11.8893 10.8712 8.6279 12.5938 12.6983 11.6803 10.1667 14.3164 15.1254 5.7369 3.732 3.732 2.3291 2.31 1.4631 1.69 11.9541 10.3048 7.3179 13.2647 11.6154 10.6683 13.338 15.4898 15.627 14.761 -2.1384 -1.2681 0.4027 0.1205 -1.3294 -0.5203 1.5218 0.0367 -0.9633 0.3414 -0.4633 0.5367 0.0367 -1.4633 -0.9633 -0.2416 -0.4633 -0.8294 0.5367 -0.6483 0.7529 -1.3294 0.934 -0.0605 1.3407 -1.8294 1.115 1.7028 0.9307 1.1567 -2.0833 -1.2733 1.0736 0.8467 -0.0003 -1.2649 1.0051 -1.8663 -0.3127 1.9573 -2.1938 2.1384 1.2012 2.0672 2.2044 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 12 13 14 16 16 18 20 21 23 23 22 26 9 11 18 22 9 10 12 14 11 13 15 15 20 21 26 24 25 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 581 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 00000371E07B300040000000000000000000000000016240000030600000000000004801FC00001E04100000000C0C85DE00B3D7D2C81448AC03A572740282F8A9652A39098835F66CD88E26B2E4BDBF873928ECD513D8E9A798DFF2EE28000200000800005000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-acetamidophenyl)thiazol-2-yl]-5-methyl-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]-5-methyl-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]-5-methyl-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]-5-methyl-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]-5-methyl-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]-5-methyl-coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17N3O3S/c1-12-3-8-18-15(9-12)10-19(27-18)20(26)24-21-23-17(11-28-21)14-4-6-16(7-5-14)22-13(2)25/h3-11H,1-2H3,(H,22,25)(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMEFQHZMJYXITF-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 2021.05.07 391.09906259 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=CC2=C(C=C1)OC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)OC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)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 2021.05.07 391.09906259 28 0 0 0 0 0 0 0 1 -1