20111424 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 49 50 51 52 17 16 8 8 8 7 7 7 7 6 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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 19 15 18 21 29 30 31 10 11 14 12 13 15 15 21 31 51 52 12 32 33 13 34 35 36 37 38 39 16 17 19 40 20 41 21 23 22 22 42 43 24 44 25 26 27 45 28 46 29 47 29 48 31 49 50 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 18 2 21 23 24 44 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 49 50 51 52 8.1205 9.0436 10.9404 4.7867 2.7976 9.8526 9.8526 10.6616 2.6166 10.7186 8.9865 10.7186 8.9865 9.8526 9.8526 8.9865 10.7186 9.3526 8.9865 10.7186 10.3526 9.8526 8.7648 7.7703 7.3635 7.1825 6.369 6.188 5.7812 4.1989 3.2044 11.3292 10.9306 8.7745 8.376 10.9306 11.3292 8.376 8.7745 8.4496 11.2555 11.2555 9.8526 9.017 7.728 7.4346 6.1168 5.8235 4.028 4.7562 2 2.8688 5.0048 -1.583 -3.343 -2.9249 -2.7159 2.0048 0.0048 -1.583 -4.4384 1.5048 1.5048 0.5048 0.5048 3.0048 -0.9952 3.5048 3.5048 -2.534 4.5048 4.5048 -2.534 5.0048 -3.343 -3.2385 -2.325 -4.0475 -2.2204 -3.943 -3.0295 -3.7339 -3.6294 1.3972 2.0874 2.0874 1.3972 -0.0778 0.6125 0.6125 -0.0778 3.1948 3.1948 4.8148 5.6248 -3.9094 -1.8234 -4.6139 -1.654 -4.4446 -4.3299 -4.0057 -4.3736 -5.0048 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 19 20 24 24 25 26 27 28 16 17 19 20 22 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07BB0004400000000000000000000000001000000003C6080000000000000014000001E06100000000C0EE1D82631C683400408A802255274028218016127100988004E6EC80E6622C5BB9F973828E4D011C8E98790C0000E20000000020000004000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-[2-[4-(3-chlorophenyl)-1-piperazinyl]-4-oxo-5-thiazolylidene]methyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(<I>Z</I>)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxidanylidene-1,3-thiazol-5-ylidene]methyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazino]-4-keto-2-thiazolin-5-ylidene]methyl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21ClN4O3S/c23-16-2-1-3-17(13-16)26-8-10-27(11-9-26)22-25-21(29)19(31-22)12-15-4-6-18(7-5-15)30-14-20(24)28/h1-7,12-13H,8-11,14H2,(H2,24,28)/b19-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMWBPEDFVFIUOZ-UNOMPAQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.1022894 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21ClN4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC(=CC=C2)Cl)C3=NC(=O)C(=CC4=CC=C(C=C4)OCC(=O)N)S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC(=CC=C2)Cl)C3=NC(=O)/C(=C/C4=CC=C(C=C4)OCC(=O)N)/S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.1022894 31 0 0 0 1 1 0 0 1 -1