44039351 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 53 54 55 16 16 8 8 8 8 8 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 1 1 1 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 17 18 20 20 20 21 21 22 23 25 25 26 26 27 27 28 29 30 30 30 31 31 31 32 32 32 12 20 19 23 17 30 18 31 27 32 16 24 16 19 40 21 24 42 13 19 14 15 16 13 33 34 23 18 35 17 36 22 22 24 37 38 25 26 39 41 28 43 29 44 28 29 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 3.917 5.4071 5.4641 2 4.7751 2.866 4.7305 4.5981 3.1482 3.7891 3.732 3.5103 4.0981 2.866 4.5981 3.732 4.5981 2.866 4.5981 3.3292 3.5549 3.732 5.0981 3.736 4.5494 2.9672 4.3684 4.9562 3.3739 5.4641 2 4.1874 2.9963 3.0796 2.3291 5.135 2.8152 2.8986 3.732 5.135 5.4625 2.5316 4.9139 2.3505 5.5728 3.0094 4.8441 5.4641 6.0841 1.38 2 2.62 4.689 3.8229 3.6858 0.8833 -1.7903 -6.8781 -6.8781 7.0691 -3.3781 2.7104 -3.3781 3.4149 -1.7903 -4.8781 -0.0302 -0.8392 -5.3781 -5.3781 -3.8781 -6.3781 -6.3781 -2.3781 1.6923 4.3284 -6.8781 -0.8392 2.6059 4.433 5.1374 6.1555 5.3465 6.051 -7.8781 -7.8781 7.8781 0.3165 -0.4762 -5.0681 -5.0681 2.039 1.2463 -7.4981 -3.6881 -0.3377 3.3501 3.9314 5.0726 5.4113 6.5526 -7.8781 -8.4981 -7.8781 -7.8781 -8.4981 -7.8781 8.2425 8.3797 7.5137 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 11 11 13 14 15 17 18 21 21 25 26 27 27 19 23 13 19 14 15 23 18 17 22 22 25 26 28 29 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098815166CC88C2732E4BD9B8431286DD517E8E9A7BAE81C8E00400108000000000080021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxo-ethyl]sulfanylmethyl]thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-[[[2-(4-methoxyanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-<I>N</I>-[4-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-[[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[2-keto-2-(p-anisidino)ethyl]thio]methyl]thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O5S2/c1-28-17-6-4-15(5-7-17)23-20(26)13-31-11-16-12-32-22(24-16)25-21(27)14-8-18(29-2)10-19(9-14)30-3/h4-10,12H,11,13H2,1-3H3,(H,23,26)(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AJTAVJXDTQOIJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.10791319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.10791319 32 0 0 0 0 0 0 0 1 -1