4624993 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 16 8 8 7 7 6 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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 15 15 16 16 16 17 17 17 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 18 19 13 14 13 14 18 18 20 8 10 11 29 9 10 12 30 9 13 31 14 32 15 12 33 34 35 36 16 17 37 38 39 40 41 42 20 21 22 23 43 44 24 25 45 46 47 26 48 27 49 28 50 28 51 52 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 8 10 11 29 3 1 7 9 10 12 30 3 1 8 6 9 13 31 3 1 9 7 8 14 32 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 48 49 50 51 52 4.5619 7.1875 5.9868 6.3307 5.1153 9.312 9.5708 7.9392 7.5972 8.8342 10.7109 10.9697 7.1543 6.6038 8.3342 8.8342 7.3342 5.391 3.7739 4.116 2.8127 3.5568 2.5708 2.5592 3.9951 2 3.4359 2.4384 9.7735 9.9401 8.2548 7.492 10.516 11.3049 11.5637 11.1646 9.3711 9.1442 8.2972 7.3342 6.7142 7.3342 2.1942 2.7479 3.1723 2.4208 1.9692 2.2874 4.6136 1.3815 3.7077 2.0917 0.0017 -1.7715 1.5273 -0.2155 -1.5188 0.4299 1.3959 -0.1621 0.7776 2.3785 -0.0789 0.887 -0.7721 0.7403 3.2445 4.1105 3.2445 -0.5575 -0.614 -1.5536 -0.3383 -2.3827 0.632 -2.3129 -3.2815 -3.142 -4.1105 -4.0408 0.844 1.8938 -0.6958 1.3886 -0.6674 -0.2567 0.7093 1.4756 3.8005 4.6475 4.4205 3.8645 3.2445 2.6245 -0.3816 -0.9549 0.782 1.2336 0.482 -1.7557 -3.3247 -3.0987 -4.6678 -4.5548 8 8 8 8 3 3 3 3 8 8 8 8 8 8 8 1 1 5 5 6 7 8 9 19 22 22 24 25 26 27 18 19 18 20 11 12 13 14 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 677 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001E3C4080030600000000016000001C000001E04000000000D0881DE00339193081008AC032572740082F0A96108380998352044988820B2E09911842008688522C8C8271D88C08E80000000000000000000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-ethyl-4-phenyl-thiazol-2-yl)-10-isopropylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-ethyl-4-phenyl-2-thiazolyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.0<SUP>2,6</SUP>]decane-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-ethyl-4-phenyl-thiazol-2-yl)-10-isopropylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N2O2S/c1-4-16-20(13-8-6-5-7-9-13)24-23(28-16)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)22(25)27/h5-9,14-15,18-19H,4,10-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SJECLOIEXPEKND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.15584919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.15584919 28 4 0 4 0 0 0 0 1 1