49877982 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 8 8 8 8 8 7 7 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 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 11 14 17 19 13 30 42 31 43 30 31 10 11 13 11 12 12 15 18 14 16 21 32 17 33 22 23 34 20 24 25 26 23 35 24 36 37 38 27 39 28 40 29 31 29 30 41 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 14 1 13 16 33 17 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 6.5121 4.2506 4.9804 8.3688 3.8215 8.9041 4.5274 5.0274 3.7183 5.3364 4.0274 4.837 5.8311 2.7029 6.4189 6.0121 3.3424 5.843 6.0509 2 5.034 2.3219 4.9294 7.002 5.3078 7.2099 5.5157 6.4667 4.7725 8.1609 2.5182 7.0355 3.5408 1.394 4.5732 1.9088 4.3925 7.4627 4.7181 6.5956 4.5197 8.9585 3.3211 -0.2126 1.5651 -5.2285 -4.5082 -3.9413 -2.861 3.3197 4.8586 3.9075 3.9075 4.8586 2.3751 2.376 3.6753 1.567 0.6534 5.6433 -0.9558 -1.9339 4.444 0.4455 5.4346 -0.549 -2.2429 -2.603 -3.2211 -3.5812 -3.8902 -4.2503 -3.5301 3.0834 1.6318 6.2307 4.3127 0.8604 5.897 -0.859 -1.8281 -2.4114 -4.4966 -5.6433 -4.6998 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 2 2 8 8 8 9 9 10 10 12 13 15 17 18 19 20 20 21 22 25 26 27 28 11 14 17 19 10 11 13 11 12 12 15 18 14 21 22 23 24 25 26 23 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 781 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800400000000000000000000000000162C4800030600000000016005801FC00001E04000800000C0C81DE0031DCB70C1648A803A5F27C0082D82D6532B0099821367CD88C6EB2C4BD9B967928ECC513C8F9A798EEFCEE00000200000000200000040000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[5-[(E)-(1-oxothiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-furyl]benzene-1,3-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[5-[(E)-(1-oxo-2-thiazolo[3,2-a]benzimidazolylidene)methyl]-2-furanyl]benzene-1,3-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[5-[(<I>E</I>)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[5-[(E)-(1-oxidanylidene-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[5-[(E)-(1-ketothiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-furyl]isophthalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H12N2O6S/c25-19-18(31-22-23-15-3-1-2-4-16(15)24(19)22)10-14-5-6-17(30-14)11-7-12(20(26)27)9-13(8-11)21(28)29/h1-10H,(H,26,27)(H,28,29)/b18-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DRCSRGIVTNLOSF-VCHYOVAHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.04160728 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H12N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C3N2C(=O)C(=CC4=CC=C(O4)C5=CC(=CC(=C5)C(=O)O)C(=O)O)S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C3N2C(=O)/C(=C\C4=CC=C(O4)C5=CC(=CC(=C5)C(=O)O)C(=O)O)/S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.04160728 31 0 0 0 1 1 0 0 1 -1