52997326 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 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 21 11 13 12 20 34 22 38 22 8 11 12 10 11 9 23 24 10 25 26 27 28 13 14 15 29 16 17 18 30 19 31 20 32 20 33 22 35 36 37 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 1 12 14 15 29 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 3.2888 3.5995 6.8725 4.6123 3.7462 2.3426 1.4766 1.4766 0.6106 0.6106 2.3426 3.2888 3.8725 4.8725 5.3725 4.8725 6.3725 5.3725 6.8725 6.3725 2.8802 3.7462 1.8751 1.0781 0.3985 0 0 0.3985 5.1825 4.2525 6.6825 5.0625 7.4925 7.4925 3.1902 2.3433 2.5702 5.1492 2.6594 5.2194 0 8.7173 7.2173 3.9641 2.4641 4.4641 3.9641 2.9641 2.9641 4.2688 3.4641 3.4641 2.5981 1.732 2.5981 0.866 1.732 0.866 8.7173 8.2173 4.939 4.939 4.5467 3.8564 3.0718 2.3815 4.001 1.732 3.135 0.3291 1.732 0 9.2542 9.0273 8.1804 8.4073 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 12 15 15 16 17 18 19 11 13 11 12 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800400000000000000000000000000160000000304000000000000040010000001E04000800000C04C1D804330E83000208A80221D23C008210016020100988000E08C808262282591284700024C61188998780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(2Z)-2-[(4-hydroxyphenyl)methylene]-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(2<I>Z</I>)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5<I>H</I>-[1,3]thiazolo[3,2-a]pyrimidin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanoic acid;(2Z)-2-[(4-hydroxyphenyl)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(2Z)-2-(4-hydroxybenzylidene)-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N2O2S.C2H4O2/c16-10-4-2-9(3-5-10)8-11-12(17)15-7-1-6-14-13(15)18-11;1-2(3)4/h2-5,8,16H,1,6-7H2;1H3,(H,3,4)/b11-8-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KOWTXFMVYUYQFR-MKFZHGHUSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.08307817 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O.C1CN=C2N(C1)C(=O)C(=CC3=CC=C(C=C3)O)S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O.C1CN=C2N(C1)C(=O)/C(=C/C3=CC=C(C=C3)O)/S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.08307817 22 0 0 0 1 1 0 0 2 -1