5742517 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 16 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 11 12 12 12 13 14 14 15 15 16 16 18 18 18 8 10 13 31 17 5 7 8 11 19 8 18 10 12 11 13 14 20 21 22 23 24 15 16 25 17 26 17 27 28 29 30 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 9 13 14 11 21 5 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 5.635 2.5369 4.269 5.135 5.135 6.8951 4.326 5.944 4.269 4.635 4.269 3.3749 3.403 5.135 3.403 5.135 4.269 7.6382 5.672 4.2706 3.732 3.1834 2.7853 3.5665 5.672 2.866 5.672 8.0531 8.099 7.2234 2 3.5194 -0.5194 -3.5194 1.9806 0.9806 2.2594 2.5684 2.5684 -0.5194 3.5194 0.4806 2.2594 -1.0194 -1.0194 -2.0194 -2.0194 -2.5194 2.9285 0.6706 4.021 0.7906 2.849 2.0678 1.6697 -0.7094 -2.3294 -2.3294 2.4677 3.3433 3.3892 -0.8294 8 8 8 8 8 1 1 4 4 7 8 10 7 8 10 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 529 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000400000000000000000000000000100000000200000000000000000000000001E04180800000C0CC5C004830002620208A802A45664000010016022001928800000480804000009000040000040000891820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-thiazol-3-yl)amino]methylene]cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-3-thiazolyl)amino]methylidene]-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>E</I>)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]-3-oxidanyl-cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-4-thiazolin-3-yl)amino]methylene]cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13N3O2S/c1-8-7-18-12(13-2)15(8)14-6-9-3-4-10(16)5-11(9)17/h3-7,14,17H,1-2H3/b9-6+,13-12? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PPUZOLMPAZLKPT-GRXYHIKXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.07284784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H13N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=NC)N1NC=C2C=CC(=O)C=C2O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=NC)N1N/C=C/2\C=CC(=O)C=C2O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.07284784 18 0 0 0 1 1 0 0 1 -1