55439071 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 16 8 8 8 7 7 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 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 11 20 14 17 14 18 24 7 8 10 8 9 9 12 11 13 14 26 27 28 29 15 30 16 31 16 32 33 18 19 21 22 34 36 37 38 23 35 23 39 40 25 41 42 43 44 45 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 45 6.7619 6.2781 6.6353 7.6138 4.6783 4.6783 3.732 5.2619 3.732 4.9889 6.2619 2.866 2.866 5.9674 2 2 7.2566 7.9244 7.5673 7.7619 8.903 8.5458 9.2136 8.2816 9.2601 4.9684 4.3751 6.8445 6.1542 2.866 2.866 1.4631 1.4631 7.1532 9.317 7.7619 8.3819 7.7619 8.7384 9.8203 7.7553 8.5129 9.388 9.8668 9.1323 -2.5035 1.2745 -0.4203 -0.2141 -0.8327 -2.4422 -1.1375 -1.6375 -2.1375 0.1178 -1.6375 -0.6375 -2.6375 0.324 -1.1375 -2.1375 1.4807 0.7364 2.4313 -2.5035 0.9427 2.6375 1.8932 -0.9584 -0.7522 0.7374 0.2051 -1.4254 -1.0269 -0.0175 -3.2575 -0.8275 -2.4475 2.8927 0.4812 -3.1235 -2.5035 -1.8835 3.2268 2.021 -1.286 -1.5336 -1.3588 -0.6243 -0.1455 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 12 13 15 17 17 18 19 21 22 7 8 8 9 9 12 13 15 16 16 18 19 21 22 23 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E0400000000080CE5D706B3DEB70C1408A80126F26C0082882D2132B009D820BEFC988F6EA2C4B9BB973A2AECC013DAE8279040000000000000000040200000000000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(methylthio)methyl]-1-benzimidazolyl]acetic acid (2-ethoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(methylthio)methyl]benzimidazol-1-yl]acetic acid o-phenetyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O3S/c1-3-23-16-10-6-7-11-17(16)24-19(22)12-21-15-9-5-4-8-14(15)20-18(21)13-25-2/h4-11H,3,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXEOGDMZFBGAQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11946368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2CSC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2CSC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11946368 25 0 0 0 0 0 0 0 1 -1