25371734 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 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 5 -1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 23 24 25 25 26 29 29 29 18 27 11 14 19 28 30 30 12 19 34 27 29 46 27 28 11 15 16 17 13 20 21 23 19 32 33 18 31 22 35 24 36 28 25 37 26 38 24 39 40 41 42 43 26 44 45 30 47 48 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 15 10 31 18 1 28 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 10.7078 7.1962 5.4641 9.1556 14.5415 14.3605 4.5981 12.3714 10.8769 8.9282 8.0622 3.732 3.732 6.3301 8.9282 9.7942 8.0622 9.7942 5.4641 2.866 2.866 9.7942 4.5981 8.9282 2 2 11.3769 9.8988 12.9592 13.9537 8.3913 5.9316 6.7287 4.5981 10.3312 7.5252 2.866 2.866 10.3312 4.9081 5.135 4.2881 8.9282 1.4631 1.4631 12.6236 13.1301 12.402 0.4706 -0.6227 0.3773 2.541 2.6227 0.9001 -1.1227 1.1092 2.0797 -0.6227 -1.1227 -0.6227 0.3773 -1.1227 0.3773 -1.1227 -2.1227 0.8773 -0.6227 -1.1227 0.8773 -2.1227 0.8773 -2.6227 -0.6227 0.3773 1.2137 1.8718 1.9182 1.8137 0.6873 -1.5976 -1.5976 -1.7427 -0.8127 -2.4327 -1.7427 1.4973 -2.4327 0.3404 1.1873 1.4142 -3.2427 -0.9327 0.6873 0.5428 2.5142 2.19 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 12 13 16 17 20 21 22 25 11 16 17 13 20 21 22 24 25 26 24 26 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 718 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000100000000306000000000000000014000001E04100000000C0CE1D80633CE82C00408A80225D27C02821801612210098880CE6CC80E2622C4B9BF873828E4D411D8E98790C0200E00000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxo-ethoxy]phenyl]methylene]-4-oxo-thiazol-2-yl]amino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-thiazolyl]amino]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(5<I>Z</I>)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(5Z)-5-[[2-[2-[(2-methylphenyl)amino]-2-oxidanylidene-ethoxy]phenyl]methylidene]-4-oxidanylidene-1,3-thiazol-2-yl]amino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(5Z)-4-keto-5-[2-[2-keto-2-(o-toluidino)ethoxy]benzylidene]-2-thiazolin-2-yl]amino]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O5S/c1-13-6-2-4-8-15(13)23-18(25)12-29-16-9-5-3-7-14(16)10-17-20(28)24-21(30-17)22-11-19(26)27/h2-10H,11-12H2,1H3,(H,23,25)(H,26,27)(H,22,24,28)/p-1/b17-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHVRQCURVMHGBC-YVLHZVERSA-M 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 2021.05.07 424.09671686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N3O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)COC2=CC=CC=C2C=C3C(=O)N=C(S3)NCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)COC2=CC=CC=C2/C=C\3/C(=O)N=C(S3)NCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.09671686 30 0 0 0 1 1 0 0 1 -1