56642893 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 16 8 8 8 7 7 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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 14 15 15 15 16 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 17 18 12 16 26 6 11 15 12 13 10 16 17 9 17 24 44 11 12 14 19 20 31 32 33 34 35 36 18 37 38 21 39 22 40 23 41 23 42 43 25 45 26 27 28 29 46 30 47 30 48 49 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 -1 9 17 7 1 2 1 24 9 45 25 27 26 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 45 46 47 48 49 8.0139 5.0768 8.5897 3.6362 5.6527 4.9836 7.2049 6.2343 6.2343 6.4617 6.5662 5.4836 3.989 7.4323 5.4448 8.183 7.1003 8.683 3.5823 3.4013 2.5878 2.4067 2 5.3683 5.3683 4.5022 6.2343 4.5022 6.2343 5.3683 7.7423 7.9692 7.1223 6.0512 5.3159 4.8383 9.0979 9.1846 3.9467 3.6534 2.3356 2.0423 1.3834 6.7712 4.8313 6.7712 3.9653 6.7712 5.3683 0.0717 1.0207 2.5944 -2.5215 3.5434 2.8002 1.473 -0.0215 -1.0215 2.1421 3.1366 1.9342 2.9048 3.6366 4.5215 1.6809 0.4785 0.8149 3.8183 2.0957 3.9228 2.2003 3.1138 -1.5215 -2.5215 -3.0215 -3.0215 -4.0215 -4.0215 -4.5215 3.0997 3.9466 4.1736 4.6504 5.128 4.3926 0.3541 1.1793 4.3199 1.5294 4.4892 1.6987 3.1786 -1.3315 -1.2115 -2.7115 -4.3315 -4.3315 -5.1415 8 8 8 8 8 8 8 8 8 8 8 5 5 6 10 10 13 13 19 20 21 22 6 11 12 11 12 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 927 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000162000000304000000000000000010000001E04180000000C0CC5D004B3C083620008A802A55670009204006102101B88818864C8086022C099B1942008608400C8C9C71000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazono]thiazolidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[[(E)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]hydrazinylidene]-4-thiazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[(<I>E</I>)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinylidene]-1,3-thiazolidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinylidene]-1,3-thiazolidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-[[(E)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]hydrazinylidene]-1,3-thiazolidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[[(E)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]hydrazono]-3-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiazolidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,22H,13H2,1-2H3/b15-12+,23-21- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RVEWDTCDIFTNQC-RHPSWZKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.12086066 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)CSC3=NNC=C4C=CC=CC4=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N\3C(=O)CS/C3=N\N/C=C/4\C=CC=CC4=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.12086066 30 0 0 0 2 2 0 0 1 -1