5389099 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 16 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 17 17 17 19 19 20 21 21 22 22 23 23 24 18 19 16 7 12 34 5 16 18 15 18 20 8 9 25 10 26 27 11 28 29 11 30 31 32 33 13 14 15 16 35 36 37 17 38 39 40 20 21 22 23 41 24 42 24 43 44 1 1 2 1 1 1 1 1 1 2 2 1 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 2 2 1 1 1 1 2 1 1 12 3 14 13 16 15 2 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 4.6783 6.5406 8.5052 6.2619 6.8497 4.6783 9.3142 10.2653 9.3142 10.8531 10.2653 8.6097 7.8007 9.5233 7.8007 6.8497 8.6097 5.2619 3.732 3.732 2.866 2.866 2 2 9.4112 10.0131 10.8022 9.1853 8.6976 11.3138 11.3138 10.8022 10.0131 7.9388 9.2711 10.0897 9.7755 8.2453 9.1113 8.9742 2.866 2.866 1.4631 1.4631 -0.6409 0.3144 0.6366 -1.4457 -2.2547 -2.2504 1.2244 0.9154 2.2244 1.7244 2.5335 -0.3579 -0.9457 -0.7646 -1.9457 -0.6366 -2.5335 -1.4457 -0.9457 -1.9457 -0.4457 -2.4457 -0.9457 -1.9457 0.6121 0.349 0.6054 2.8309 2.1596 1.3096 2.1393 2.8434 3.0998 0.8888 -1.331 -1.0168 -0.1982 -3.035 -2.8979 -2.0319 0.1743 -3.0657 -0.6357 -2.2557 8 8 8 8 8 8 8 8 8 8 1 1 6 6 19 19 20 21 22 23 18 19 18 20 20 21 22 23 24 24 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001E204000030000000000000005801F000001E04180000000C28C1D60433D1B2C81008AC032572740093F0A9610A385F98BD3864D88820B2E09991842008689902C8C9671000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20N4OS/c1-11(19-13-7-3-4-8-13)16-12(2)21-22(17(16)23)18-20-14-9-5-6-10-15(14)24-18/h5-6,9-10,13,19H,3-4,7-8H2,1-2H3/b16-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHDAAVLTFDQIGJ-WJDWOHSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.13578245 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)C1=C(C)NC2CCCC2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=NN(C(=O)/C1=C(/C)\NC2CCCC2)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.13578245 24 0 0 0 1 1 0 0 1 -1