52085549 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 16 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 26 27 27 27 11 12 12 19 20 18 27 15 8 10 12 9 15 31 9 11 28 29 13 14 30 16 32 17 33 19 18 34 18 35 36 37 22 23 24 25 26 24 38 25 39 40 41 42 43 44 45 46 47 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 3.2601 2 8.9086 3.7601 7.4223 3.7601 6.2633 4.5691 5.5202 3.7601 4.2601 2.9511 4.6261 2.894 7.2144 4.6261 2.894 3.7601 7.9575 9.6517 11.138 10.6028 9.4438 11.3459 10.1869 11.8811 2.894 5.2291 6.0087 4.6245 6.1344 5.163 2.3571 5.163 2.3571 8.2486 7.4689 10.7317 8.8541 11.9356 10.058 12.296 12.3419 11.4663 2.584 2.3571 3.204 1.9511 0.691 1.4112 -3.5878 0.073 0.4122 1.3601 1 0.691 -0.5878 1.9511 1 -1.0878 -1.0878 1.0511 -2.0878 -2.0878 -2.5878 1.7202 2.0804 3.4186 1.7714 3.0585 2.4405 3.7276 4.0878 -4.0878 0.1436 0.3093 2.4527 1.9666 -0.7778 -0.7778 -2.3978 -2.3978 2.2677 2.102 1.1649 3.2501 2.2489 4.3341 3.627 4.5026 4.5485 -3.5508 -4.3978 -4.6247 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 10 10 13 14 16 17 20 20 21 21 22 23 11 12 8 12 11 13 14 16 17 18 18 22 23 24 25 24 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 553 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000600000000000000000000000000100000000306000000000000000014000001E04100000000C0CE5D806B2C683C004088C02255250028208006122080888804E6C880E6622C4B19F973828E4D611D8E807B0C0000E20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-methoxyphenyl)-2-thioxo-thiazol-4-yl]methyl]-2-(4-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-methoxyphenyl)-2-sulfanylidene-4-thiazolyl]methyl]-2-(4-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]-2-(4-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]-2-(4-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]-2-(4-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-methoxyphenyl)-2-thioxo-4-thiazolin-4-yl]methyl]-2-(4-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N2O3S2/c1-14-3-7-18(8-4-14)25-12-19(23)21-11-16-13-27-20(26)22(16)15-5-9-17(24-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYDNUEJLROMNLW-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 2021.05.07 400.09153485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OCC(=O)NCC2=CSC(=S)N2C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OCC(=O)NCC2=CSC(=S)N2C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.09153485 27 0 0 0 0 0 0 0 1 -1