44039060 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 16 16 8 8 8 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 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 24 25 25 26 26 27 28 28 29 30 31 31 31 32 32 32 12 15 22 24 27 32 21 23 30 11 21 39 22 23 43 13 22 14 30 46 16 17 13 33 34 24 19 20 21 35 36 19 37 20 38 23 25 26 40 41 42 27 44 28 45 29 29 47 48 31 49 50 51 52 53 54 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 5.4641 7.9128 11.6166 5.4641 9.4018 2 3.732 7.8195 6.4347 3.732 3.732 5.4641 6.3301 3.732 4.5981 2.866 4.5981 9.2208 2.866 4.5981 4.5981 7.4128 8.8141 7.2437 10.2153 8.633 10.6221 9.0398 10.0343 2.866 2.866 12.0233 5.252 4.8535 4.386 3.9875 2.3291 5.135 3.1951 2.3291 5.135 7.3726 7.4551 10.5797 8.0164 4.269 8.6753 10.2864 2.246 2.866 3.486 12.5897 12.2755 11.4569 0.4149 2.2513 6.1716 -1.5851 3.3264 -5.5851 -1.5851 4.0309 2.9094 -5.5851 -2.5851 1.4149 1.9149 -4.5851 -0.0851 -3.0851 -3.0851 5.0489 -4.0851 -4.0851 -1.0851 3.1173 4.1354 1.5082 5.1535 5.858 6.067 6.7715 6.876 -6.0851 -7.0851 7.0851 1.9975 1.3072 0.4975 -0.1928 -2.7751 -2.7751 -1.2751 -4.3951 -4.3951 0.9017 4.5325 4.6519 5.7932 -5.8951 7.2731 7.4424 -7.0851 -7.7051 -7.0851 6.8329 7.6515 7.3373 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 13 14 14 16 17 18 18 25 26 27 28 22 24 13 22 16 17 24 19 20 19 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 645 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 3 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 00000371E07BB80060000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098815166CC88C2632E4BD9B8431286CD513E8E9A7BAC8108E00008100000000000001020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanylmethyl]thiazol-2-yl]-3-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[2-(4-acetamidoanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]-3-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[2-(4-acetamidoanilino)-2-keto-ethyl]thio]methyl]thiazol-2-yl]-3-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N4O4S2/c1-14(27)23-16-6-8-17(9-7-16)24-20(28)13-31-11-18-12-32-22(25-18)26-21(29)15-4-3-5-19(10-15)30-2/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BBWVYCAMDAZGDT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.10824754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N4O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=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 CC(=O)NC1=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 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.10824754 32 0 0 0 0 0 0 0 1 -1