25806326 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 29 14 17 20 28 29 30 30 9 10 13 11 12 14 14 20 11 31 32 12 33 34 35 36 37 38 15 16 18 39 19 40 20 22 21 41 21 42 43 23 44 24 25 26 45 27 46 28 47 28 48 30 49 50 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 1 2 1 1 1 2 1 2 1 1 1 1 1 1 17 1 20 22 23 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 8.427 10.3238 4.1701 2 2.181 9.236 9.236 10.045 8.3699 10.102 8.3699 10.102 9.236 9.236 8.3699 10.102 8.736 8.3699 10.102 9.736 9.236 8.1482 7.1537 6.5659 6.7469 5.5714 5.7524 5.1646 3.5823 2.5878 8.1579 7.7594 10.7126 10.314 7.7594 8.1579 10.314 10.7126 7.833 10.6389 7.833 10.6389 9.236 8.4004 6.818 7.1114 5.2069 5.5002 3.4114 4.1396 -1.8662 -3.6262 -3.2081 -4.7216 -2.9991 1.7216 -0.2784 -1.8662 1.2216 1.2216 0.2216 0.2216 2.7216 -1.2784 3.2216 3.2216 -2.8172 4.2216 4.2216 -2.8172 4.7216 -3.6262 -3.5217 -4.3307 -2.6082 -4.2262 -2.5036 -3.3126 -4.0171 -3.9126 1.8042 1.114 1.114 1.8042 0.3293 -0.361 -0.361 0.3293 2.9116 2.9116 4.5316 4.5316 5.3416 -4.1926 -4.8971 -2.1066 -4.7278 -1.9372 -4.6131 -4.2889 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 16 18 19 23 23 24 25 26 27 15 16 18 19 21 21 24 25 26 27 28 28 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 683 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 0 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 00000371E07B38004000000000000000000000000001000000003C6080000000000000014000001E04000000000C0CE1D80631CE83000408A80225D27C028218016122100988004E6CC80D6622C4B99F963828E4C011CAE98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-[4-oxo-2-(4-phenylpiperazin-1-yl)thiazol-5-ylidene]methyl]phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-[4-oxo-2-(4-phenyl-1-piperazinyl)-5-thiazolylidene]methyl]phenoxy]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>Z</I>)-[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-[4-oxidanylidene-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-[4-keto-2-(4-phenylpiperazino)-2-thiazolin-5-ylidene]methyl]phenoxy]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O4S/c26-20(27)15-29-18-8-6-16(7-9-18)14-19-21(28)23-22(30-19)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,26,27)/p-1/b19-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UITMIJXZWKTMHF-RGEXLXHISA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.11745230 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N3O4S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2)C3=NC(=O)C(=CC4=CC=C(C=C4)OCC(=O)[O-])S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2)C3=NC(=O)/C(=C/C4=CC=C(C=C4)OCC(=O)[O-])/S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.11745230 30 0 0 0 1 1 0 0 1 -1