6310548 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 50 51 52 16 8 8 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 15 15 16 16 17 17 18 18 19 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 14 21 17 26 20 8 9 15 11 13 14 14 20 13 44 12 16 17 33 34 12 13 20 18 21 35 19 36 19 37 38 39 22 23 40 41 24 42 25 43 27 45 27 46 28 29 47 30 48 31 49 32 50 32 51 52 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 10 13 20 12 35 8 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 50 51 52 12.0791 4.8532 8.5348 6.7553 11.1329 10.2669 10.2669 7.6688 6.5474 9.4009 12.0791 8.5348 10.2669 11.1329 6.0862 7.5643 5.5963 12.3898 6.5862 9.4009 12.6628 11.722 13.3683 12.0326 13.679 3.9021 13.0111 3.6942 3.159 2.7431 2.2079 2 7.167 6.6337 8.5348 5.4696 8.025 5.8874 5.1078 6.334 13.2828 11.1153 13.7824 9.73 11.6186 14.2857 13.2037 4.155 3.2879 2.6142 1.7472 1.4103 -2.1329 0.1966 -2.3282 -0.4214 -0.8281 -2.3282 0.6719 -0.8281 0.5567 -0.8281 -0.5234 -0.3281 -0.3281 -1.8282 -1.1646 -1.8227 0.8658 0.4271 -2.0306 -1.8282 -1.3282 1.1714 0.6333 2.1219 1.5838 0.5056 2.3282 1.4838 -0.1635 1.7928 0.1455 1.1237 0.5784 1.1707 0.2919 -1.0998 -2.2375 1.4132 1.2475 -2.597 -1.3282 1.0436 0.1719 0.9819 2.5834 1.7117 2.9175 1.8986 -0.7699 2.3993 -0.2693 1.3153 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 15 16 18 18 22 23 24 25 26 26 28 29 30 31 8 15 16 19 19 22 23 24 25 27 27 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 824 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00040000000000000000000000000016200000030608000000000004001D000001E04100000000C0CE5DE06BD86934C1408A80337777400829821F1222009D8213E6CD80E26EAC4F99B873828E4C011D8E98790C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylene]-3-phenyl-thiazolo[3,2-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-5-imino-6-[[1-(2-phenoxyethyl)-2-pyrrolyl]methylidene]-3-phenyl-7-thiazolo[3,2-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>Z</I>)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-5-azanylidene-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6Z)-5-imino-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylene]-3-phenyl-thiazolo[3,2-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20N4O2S/c26-23-21(16-19-10-7-13-28(19)14-15-31-20-11-5-2-6-12-20)24(30)27-25-29(23)22(17-32-25)18-8-3-1-4-9-18/h1-13,16-17,26H,14-15H2/b21-16-,26-23? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGOAAPDKPBVTNR-BRDBGPSPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.13069707 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CSC3=NC(=O)C(=CC4=CC=CN4CCOC5=CC=CC=C5)C(=N)N23 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CSC3=NC(=O)/C(=C\C4=CC=CN4CCOC5=CC=CC=C5)/C(=N)N23 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.13069707 32 0 0 0 1 1 0 0 1 -1