1208505 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 16 8 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 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 24 25 25 26 26 27 27 28 29 29 29 11 13 12 18 21 24 29 23 9 11 12 10 11 22 23 41 10 30 31 32 33 13 14 15 34 16 17 19 35 20 36 19 20 37 38 23 39 40 24 25 26 27 42 28 43 28 44 45 46 47 48 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 13 1 12 14 15 34 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 11.0878 10.7788 7.5 3 6.5 12.0388 12.9851 5 12.9851 13.5687 12.0388 11.0878 10.5 9.5 9 8 9.5 8 7.5 9 6.5 4.5 6 3.5 5 3 4.5 3.5 2 13.5224 12.734 14.0295 14.0295 9.19 7.69 10.12 6.88 9.31 6.6077 5.9174 4.69 5.62 2.38 4.81 3.19 2 1.38 2 1.775 4.3441 -0.88 -1.7461 -2.6121 3.0841 1.7793 -1.7461 3.3888 2.5841 2.0841 3.3931 2.5841 2.5841 1.718 1.718 0.852 -0.014 0.852 -0.014 -0.88 -2.6121 -1.7461 -2.6121 -3.4781 -3.4781 -4.3441 -4.3441 -1.7461 3.698 3.9557 2.1693 2.9988 3.121 2.255 0.852 0.852 -0.5509 -0.2695 -0.668 -1.2091 -3.4781 -3.4781 -4.8811 -4.8811 -1.1261 -1.7461 -2.3661 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 12 15 15 16 17 18 18 22 22 24 25 26 27 11 13 11 12 13 16 17 19 20 19 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 687 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162000000306000000000100000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004F6CC80E6622C4B99F973828E4D611D8E98790C0000E20000000000010004000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyphenyl)-2-[4-[(Z)-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyphenyl)-2-[4-[(Z)-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-methoxyphenyl)-2-[4-[(<I>Z</I>)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyphenyl)-2-[4-[(Z)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyphenyl)-2-[4-[(Z)-(3-oxidanylidene-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(3-keto-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O4S/c1-27-17-5-3-2-4-16(17)23-19(25)13-28-15-8-6-14(7-9-15)12-18-20(26)24-11-10-22-21(24)29-18/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PAQISHJOVJXUJU-PDGQHHTCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.10962727 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N4CCN=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1NC(=O)COC2=CC=C(C=C2)/C=C\3/C(=O)N4CCN=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.10962727 29 0 0 0 1 1 0 0 1 -1