56697553 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 53 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 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 13 13 13 14 15 15 16 17 17 17 18 18 19 20 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 10 12 16 22 19 25 11 30 9 11 12 12 21 30 52 53 17 31 32 11 14 14 15 18 33 16 34 19 35 36 37 20 38 20 39 23 24 26 40 41 27 42 28 43 30 44 45 46 47 48 29 49 29 50 51 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 10 1 11 14 13 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 48 49 50 51 52 53 7.2437 3.732 5.4641 5.6915 5.4641 7.4128 8.9073 7.1962 7.8195 6.3301 6.4347 7.9128 5.4641 5.4641 4.5981 4.5981 7.2318 6.3301 5.4641 6.3301 9.4951 2.866 10.4896 9.0884 6.3301 2 11.0774 9.6762 10.6707 6.3301 8.3335 8.2502 4.9272 4.0611 7.7334 6.8673 6.7302 6.8671 6.8671 3.2646 2.4675 10.7418 8.4718 6.9407 6.5422 1.69 1.4631 2.31 11.694 9.424 11.0351 7.1962 7.7331 1.6908 -1.4025 -2.4025 3.7612 -4.4025 3.2999 2.3294 -4.4025 4.2135 2.0975 3.092 2.4339 0.5975 1.5975 0.0975 -0.9025 5.0225 0.0975 -1.4025 -0.9025 3.1384 -0.9025 3.0339 4.0519 -2.9025 -1.4025 3.8429 4.861 4.7564 -3.9025 3.8668 4.6595 1.9075 0.4075 5.3869 5.5241 4.6581 0.4075 -1.2125 -0.4276 -0.4276 2.4675 4.1168 -3.0102 -2.3199 -0.8656 -1.7125 -1.9394 3.7781 5.4274 5.258 -5.0225 -4.0925 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 16 18 19 21 21 23 24 27 28 15 18 16 19 20 20 23 24 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000160000000306000000000000000014000001E04100000000C0CE1D80633C683400408A802255274028218016022100988004EECC80F262284B99F833822E4D6118AE98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-5-thiazolidinylidene)methyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[(<I>Z</I>)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxidanylidene-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-keto-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S/c1-3-25-21(27)19(30-22(25)24-16-8-6-5-7-9-16)13-15-10-11-17(29-14-20(23)26)18(12-15)28-4-2/h5-13H,3-4,14H2,1-2H3,(H2,23,26)/b19-13-,24-22? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OFTAZRVCBGBFIM-GIFQUSADSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC(=C(C=C2)OCC(=O)N)OCC)SC1=NC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)/C(=C/C2=CC(=C(C=C2)OCC(=O)N)OCC)/SC1=NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 30 0 0 0 1 1 0 0 1 -1