1232911 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 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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 26 27 28 28 28 10 12 11 17 21 25 8 10 11 9 10 20 25 40 9 29 30 31 32 12 13 14 33 15 16 18 34 19 35 18 19 36 37 23 24 25 38 39 26 27 28 26 41 27 42 43 44 45 46 47 1 1 2 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 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 12 1 11 13 14 33 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 10.0878 9.7788 6.5 5.5 11.0388 11.9851 4 11.9851 12.5687 11.0388 10.0878 9.5 8.5 8 8.5 7 7 8 6.5 3.5 5.5 2.5 2.5 4 5 2 3.5 2 12.5224 11.734 13.0295 13.0295 8.19 9.12 6.69 8.31 5.88 5.6077 4.9174 3.69 2.19 4.62 1.38 3.81 1.4631 1.69 2.5369 2.2081 4.7772 -0.447 -2.1791 3.5171 2.2123 -1.313 3.8218 3.0171 2.5171 3.8261 3.0171 3.0171 2.151 1.285 2.151 0.419 0.419 1.285 -2.1791 -0.447 -3.9111 -2.1791 -3.0451 -1.313 -3.0451 -3.9111 -4.7772 4.131 4.3887 2.6024 3.4318 3.554 1.285 2.688 -0.1179 1.285 0.1636 -0.235 -0.7761 -1.6421 -3.0451 -3.0451 -4.4481 -4.4672 -5.3141 -5.0872 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 14 14 15 16 17 17 20 20 22 22 23 24 10 12 10 11 12 15 16 18 19 18 19 23 24 26 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 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 1 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 00000371E07B3000400000000000000000000000000162000000306000000000100000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122100988004E6CC80E6622C4B99F973828E4D611D8E98790C0000E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]-N-(p-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylphenyl)-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>-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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-(p-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O3S/c1-14-2-6-16(7-3-14)23-19(25)13-27-17-8-4-15(5-9-17)12-18-20(26)24-11-10-22-21(24)28-18/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHQSYZQOEHFYNV-PDGQHHTCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=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 2021.05.07 CC1=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 2021.05.07 96.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 28 0 0 0 1 1 0 0 1 -1