5599715 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 16 8 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 17 19 19 20 20 21 21 22 12 13 16 18 10 11 12 12 16 17 18 33 8 9 23 24 10 25 26 11 27 28 29 30 31 32 14 16 15 18 17 19 20 21 34 22 35 22 36 37 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 13 1 16 14 15 18 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 4.4026 6.7485 6.2619 4.6844 5.9422 4.6783 4.0696 5.0474 3.3992 5.3548 3.7066 4.9917 4.9889 4.6783 3.732 5.9405 3.732 5.2619 2.866 2.866 2 2 4.3029 3.5444 5.6615 5.0701 3.0183 2.8513 5.7356 5.9027 3.0925 3.6839 4.8709 2.866 2.866 1.4631 1.4631 0.1483 -0.9436 -2.417 1.9079 0.6456 -3.2217 3.811 3.6014 3.0691 2.6499 2.1175 0.9563 -0.6617 -1.6123 -1.917 -0.3544 -2.917 -2.417 -1.417 -3.417 -1.917 -2.917 4.3855 4.1405 3.6867 4.221 3.5583 2.7789 2.1606 2.94 2.0322 1.4979 -3.811 -0.797 -4.037 -1.607 -3.227 8 8 8 8 8 8 15 15 17 19 20 21 17 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30004000000000000000000000000001620000003C4000000000000058010000001E04100000000C08C1D80431C083C00008A802255274008210016102100988010864C8082032C09D91842008609400C8C9071C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-oxoindolin-3-ylidene)-2-(1-piperidyl)thiazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-oxo-1H-indol-3-ylidene)-2-(1-piperidinyl)-4-thiazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-5-(2-oxo-1<I>H</I>-indol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-oxo-1H-indol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-oxidanylidene-1H-indol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-(2-ketoindolin-3-ylidene)-2-piperidino-2-thiazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N3O2S/c20-14-12(10-6-2-3-7-11(10)17-14)13-15(21)18-16(22-13)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-9H2,(H,17,20)/b13-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MBKHHQCWPKMAPD-OUKQBFOZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.08849790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=NC(=O)C(=C3C4=CC=CC=C4NC3=O)S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=NC(=O)/C(=C\3/C4=CC=CC=C4NC3=O)/S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.08849790 22 0 0 0 1 1 0 0 1 -1