44039342 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 16 16 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 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 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 29 29 29 30 30 30 10 13 15 18 23 29 24 30 16 17 12 16 35 15 17 37 11 15 11 31 32 18 20 21 16 33 34 17 19 22 36 23 38 25 39 26 40 27 41 28 25 26 42 43 28 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 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 3.917 5.4071 2 4.7751 4.7305 2.866 3.1482 4.5981 3.7891 3.5103 4.0981 3.5549 3.3292 3.732 4.5981 3.736 3.732 5.0981 2.866 2.9672 4.5494 4.5981 2.866 4.3684 3.3739 4.9562 4.5981 3.732 2 4.1874 2.9963 3.0796 2.8152 2.8986 2.5316 5.4625 5.135 2.3291 2.3505 4.9139 5.135 3.0094 5.5728 5.135 3.732 1.38 2 2.62 4.689 3.8229 3.6858 0.8833 -1.7903 -6.8781 7.0691 2.7104 -3.3781 3.4149 -3.3781 -1.7903 -0.0302 -0.8392 4.3284 1.6923 -4.8781 -2.3781 2.6059 -3.8781 -0.8392 -5.3781 5.1374 4.433 -5.3781 -6.3781 6.1555 6.051 5.3465 -6.3781 -6.8781 -7.8781 7.8781 0.3165 -0.4762 2.039 1.2463 3.3501 -0.3377 -3.6881 -5.0681 5.0726 3.9314 -5.0681 6.5526 5.4113 -6.6881 -7.4981 -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 9 9 11 12 12 14 14 19 20 21 22 23 24 24 27 15 18 11 15 18 20 21 19 22 23 25 26 27 28 25 26 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098815166CC88C2632E4BD9B8431286CD513E8E9A7BAC8108E00400100000000000080020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-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-methoxy-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-methoxy-<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-methoxy-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-methoxy-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-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O4S2/c1-27-17-8-6-15(7-9-17)22-19(25)13-29-11-16-12-30-21(23-16)24-20(26)14-4-3-5-18(10-14)28-2/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSPWMXUPCSEILS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.09734851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.09734851 30 0 0 0 0 0 0 0 1 -1