67694284 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 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 19 20 20 21 21 22 22 23 24 26 26 27 27 28 28 29 18 25 14 19 15 22 16 18 25 12 14 16 10 25 40 30 11 18 31 13 32 33 15 34 35 20 21 36 37 38 39 17 19 26 27 23 41 24 42 23 24 43 44 28 45 29 46 29 30 47 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 10 8 11 18 31 3 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 15.2711 6.3942 9.8583 6.3942 13.5498 16.7656 7.2602 15.102 2 14.1884 13.3224 8.1263 12.4564 7.2602 8.9923 6.3942 5.5282 14.293 5.5282 12.4564 11.5904 10.7243 11.5904 10.7243 15.7711 4.6342 4.6342 3.7282 3.7282 2.8641 14.2209 13.7209 12.9239 7.7277 8.5248 7.8708 7.4723 9.3908 8.5938 15.2309 12.9933 11.5904 11.5904 10.1874 4.6414 4.6414 3.1924 -0.459 1.2434 -0.7566 -1.7566 -0.9202 0.5115 -0.2566 1.1501 -1.2841 0.7434 1.2434 -0.7566 0.7434 0.7434 -0.2566 -0.7566 -0.2566 -0.2511 0.7434 -0.2566 1.2434 -0.2566 -0.7566 0.7434 0.407 -0.7913 1.2781 -0.2774 0.7642 -0.7807 1.3626 1.7184 1.7184 -1.2315 -1.2315 0.6357 1.326 0.2184 0.2184 1.7566 -0.5666 1.8634 -1.3766 1.0534 -1.4112 1.898 1.0763 3 8 8 8 8 8 8 8 8 8 8 8 8 10 13 13 17 17 19 20 21 22 22 26 27 28 11 20 21 19 26 27 23 24 23 24 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C2CE1D806300683C00408980621521000A208006420100888818E0CC80EA636A4B53B8F3968E6F61198A98F98C8E08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-[(2,5-dioxothiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-[(2,5-dioxo-4-thiazolidinyl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2<I>H</I>-1,3-benzoxazine-6-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-4-oxo-2H-1,3-benzoxazine-6-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-[[2,5-bis(oxidanylidene)-1,3-thiazolidin-4-yl]methyl]phenoxy]ethyl]-4-oxidanylidene-2H-1,3-benzoxazine-6-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-[(2,5-diketothiazolidin-4-yl)methyl]phenoxy]ethyl]-4-keto-2H-1,3-benzoxazine-6-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17N3O5S/c22-11-14-3-6-18-16(9-14)19(25)24(12-29-18)7-8-28-15-4-1-13(2-5-15)10-17-20(26)30-21(27)23-17/h1-6,9,17H,7-8,10,12H2,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZCSYFMQQOSNMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.08889182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=C(O1)C=CC(=C2)C#N)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1N(C(=O)C2=C(O1)C=CC(=C2)C#N)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.08889182 30 1 0 1 0 0 0 0 1 -1