16194424 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 16 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 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 16 18 18 19 19 21 21 21 22 23 24 25 26 26 26 27 27 28 28 29 17 22 25 29 20 9 10 13 6 15 17 22 17 20 15 42 12 14 18 19 12 15 20 30 16 31 16 32 33 23 34 24 35 23 24 26 25 36 37 27 38 39 40 28 41 29 43 44 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 11 15 20 12 9 30 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 10.1575 12.3289 6.6132 5.8042 9.2113 10.1575 8.3453 8.3453 6.6132 4.8532 7.4793 6.6132 6.1132 7.4223 8.3453 7.1132 9.2113 4.11 4.6453 7.4793 2.9511 10.7411 3.159 3.6942 11.7411 2 12.3289 13.28 13.28 6.0763 5.7488 8.0119 7.4777 4.2389 5.106 2.6982 3.5653 1.8084 1.4103 2.1916 12.1373 8.8822 13.7816 13.7816 -2.0742 -0.4604 -2.2694 1.3184 -0.7694 -0.4647 -2.2694 0.7306 0.7306 1.0094 -0.7694 -0.2694 2.2694 1.3184 -0.2694 2.2694 -1.7694 1.6785 0.0312 -1.7694 0.3913 -1.2694 1.3695 -0.2778 -1.2694 0.0823 -2.0784 -1.7694 -0.7694 -0.5794 2.771 1.1268 2.771 2.2849 -0.3837 1.7843 -0.8843 0.672 -0.1093 -0.5074 -2.6681 1.0406 -2.1338 -0.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 10 10 13 14 18 19 21 21 25 27 28 25 29 9 13 14 18 19 16 16 23 24 23 24 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 799 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB00040000000000000000000000000016244000030400000000000004001F000001E04180000000C0CE1DE063FC4934C1448A803BF77F404929821F5223019D8213E6CD80C26FAE4FD9B863928E4C811C8E9879880000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-2-(2-furyl)-5-imino-6-[[1-(p-tolyl)pyrrol-2-yl]methylene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-2-(2-furanyl)-5-imino-6-[[1-(4-methylphenyl)-2-pyrrolyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>E</I>)-2-(furan-2-yl)-5-imino-6-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-2-(furan-2-yl)-5-imino-6-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-5-azanylidene-2-(furan-2-yl)-6-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-2-(2-furyl)-5-imino-6-[[1-(p-tolyl)pyrrol-2-yl]methylene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H15N5O2S/c1-13-6-8-14(9-7-13)25-10-2-4-15(25)12-16-18(22)26-21(23-19(16)27)29-20(24-26)17-5-3-11-28-17/h2-12,22H,1H3/b16-12+,22-18? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBMRCYPEIWVKBK-ISFDWQSPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.09464591 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H15N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C=CC=C2C=C3C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C=CC=C2/C=C/3\C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.09464591 29 0 0 0 1 1 0 0 1 -1