24203553 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 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 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 4 4 4 5 5 6 6 6 7 7 7 8 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 9 10 8 19 25 6 8 9 9 14 7 26 27 11 28 29 10 12 30 31 32 13 33 15 16 20 21 17 34 18 35 19 36 19 37 22 38 23 39 24 40 24 41 42 43 44 45 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 1 8 12 13 33 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 38 39 40 41 42 43 44 45 4.6456 3.0934 2.866 4.8147 6.3092 5.2215 4.6337 3.8366 5.3147 3.732 5.0404 2.866 2.866 6.897 3.732 2 3.732 2 2.866 6.4903 7.8916 7.0781 8.4793 8.0726 2 5.7355 5.6522 4.1197 4.203 5.6068 5.2926 4.474 2.3291 4.269 1.4631 4.269 1.4631 5.8737 8.1437 6.8259 9.096 8.437 1.69 1.4631 2.31 0.174 2.2444 -3.9193 1.7832 0.8126 2.6967 3.5057 1.5752 0.9171 0.5807 4.4193 0.0807 -0.9193 1.6216 -1.4193 -1.4193 -2.4193 -2.4193 -2.9193 2.5352 1.5171 3.3442 2.3261 3.2397 -4.4193 2.35 3.1427 3.8524 3.0597 4.1671 4.9857 4.6714 0.3907 -1.1093 -1.1093 -2.7293 -2.7293 2.6 0.9507 3.9106 2.2613 3.7412 -3.8823 -4.7293 -4.9562 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 20 21 22 23 15 16 20 21 17 18 19 19 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000000000000014000001E04000000000C0CC1D80633C683000408A802255274008218016022100988000E6CC80C262284B99B84302064C61188E98790C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-methoxyphenyl)methylene]-2-phenylimino-3-propyl-thiazolidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-3-propyl-4-thiazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-p-anisylidene-2-phenylimino-3-propyl-thiazolidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O2S/c1-3-13-22-19(23)18(14-15-9-11-17(24-2)12-10-15)25-20(22)21-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3/b18-14-,21-20? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBQHAILOQMPYCD-DOZOSFQVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1C(=O)C(=CC2=CC=C(C=C2)OC)SC1=NC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1C(=O)/C(=C/C2=CC=C(C=C2)OC)/SC1=NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.12454906 25 0 0 0 1 1 0 0 1 -1