5453036 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 24 25 25 26 26 27 28 29 29 29 11 13 12 18 21 26 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 27 42 28 43 27 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 2 1 1 1 2 1 2 1 1 1 1 1 1 13 1 12 14 34 15 2 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 3.5 3 4.5 2 13.5224 12.734 14.0295 14.0295 9.19 7.69 10.12 6.88 9.31 5.9174 6.6077 4.69 3.19 5.62 2.38 4.81 2 1.38 2 -4.3016 -1.7325 -0.0285 4.3016 1.7036 -2.9926 -4.2973 0.8375 -2.6879 -3.4926 -3.9926 -2.6836 -3.4926 -3.4926 -2.6266 -2.6266 -1.7606 -0.8945 -1.7606 -0.8945 -0.0285 1.7036 0.8375 1.7036 2.5696 3.4356 2.5696 3.4356 4.3016 -2.3786 -2.121 -3.9073 -3.0779 -4.0295 -3.1635 -1.7606 -1.7606 -0.3576 -0.2406 -0.6391 0.3006 1.1666 2.5696 2.5696 3.9725 4.9216 4.3016 3.6816 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 26 11 13 11 12 13 16 17 19 20 19 20 24 25 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 679 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000162000000306000000000100000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E6622C4B99F973828E4D611D8E987B0C0000E20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[4-[(E)-(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 2021.10.14 N-(4-methoxyphenyl)-2-[4-[(E)-(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 2021.10.14 <I>N</I>-(4-methoxyphenyl)-2-[4-[(<I>E</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 2021.10.14 N-(4-methoxyphenyl)-2-[4-[(E)-(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 2021.10.14 N-(4-methoxyphenyl)-2-[4-[(E)-(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 2021.10.14 2-[4-[(E)-(3-keto-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19N3O4S/c1-27-16-8-4-15(5-9-16)23-19(25)13-28-17-6-2-14(3-7-17)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 2021.10.14 COBFDYKGQKIORQ-LDADJPATSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.10962727 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N4CCN=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=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 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.10962727 29 0 0 0 1 1 0 0 1 -1