1276569 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 11 14 15 8 9 17 12 14 15 14 16 17 26 8 10 13 18 10 19 28 13 15 16 20 29 21 22 30 31 32 33 34 35 23 36 24 37 25 38 24 39 40 27 41 27 42 43 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 11 1 15 13 29 7 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 6.1391 4.2506 5.843 4.5274 5.0274 7.002 6.0121 6.5121 4.9294 5.034 5.8311 3.7183 6.4189 5.3364 4.837 4.0274 6.0509 7.5066 4.0634 2.7029 3.3424 5.3078 2 2.3219 5.5157 7.2099 6.4667 4.5732 7.0355 7.4418 8.1232 7.5715 3.7534 3.5265 4.3734 2.5182 3.5408 4.7181 1.394 1.9088 5.0549 7.7995 6.5956 2.4446 0.6885 -1.8323 2.4432 3.982 -3.1195 -0.2231 -1.0892 -1.4256 -0.4311 1.4994 3.031 0.6904 3.031 1.4986 3.982 -2.8105 -1.1937 -1.9256 2.7987 4.7668 -3.4796 3.5674 4.558 -4.4577 -4.0976 -4.7668 -0.0162 0.7552 -1.8103 -1.2585 -0.5771 -1.3886 -2.2356 -2.4625 2.2069 5.3542 -3.288 3.4362 5.0204 -4.8726 -4.2892 -5.3732 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 4 5 5 6 6 7 7 9 11 12 12 16 17 20 21 22 23 25 26 11 14 8 9 12 14 15 14 16 17 26 8 10 10 15 16 20 21 22 23 24 25 24 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000400000000000000000000000000162C580003C400000000016005801FE00001E04000000000C08C1DE043FF0B70C1008A8033777740082D02D7112B009D8203874D88868E2C09991942008688502C8C9A71000000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[[2,5-dimethyl-1-(2-pyridyl)pyrrol-3-yl]methylene]thiazolo[3,2-a]benzimidazol-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[[2,5-dimethyl-1-(2-pyridinyl)-3-pyrrolyl]methylidene]-1-thiazolo[3,2-a]benzimidazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[(2,5-dimethyl-1-pyridin-2-yl-pyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[[2,5-dimethyl-1-(2-pyridyl)pyrrol-3-yl]methylene]thiazolo[3,2-a]benzimidazol-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16N4OS/c1-13-11-15(14(2)24(13)19-9-5-6-10-22-19)12-18-20(26)25-17-8-4-3-7-16(17)23-21(25)27-18/h3-12H,1-2H3/b18-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJBWPMBFDLDCDX-LDADJPATSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.10448232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(N1C2=CC=CC=N2)C)C=C3C(=O)N4C5=CC=CC=C5N=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(N1C2=CC=CC=N2)C)/C=C/3\C(=O)N4C5=CC=CC=C5N=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.10448232 27 0 0 0 1 1 0 0 1 -1