44015986 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 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 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 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 13 13 14 14 16 17 17 17 18 18 19 20 20 20 22 24 24 25 25 26 27 28 29 29 29 30 30 30 21 22 15 26 29 27 30 23 10 15 35 16 21 21 23 46 10 11 13 14 17 31 32 15 16 33 34 18 36 19 37 22 38 39 40 19 41 42 23 24 25 43 27 44 26 45 28 28 47 48 49 50 51 52 53 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 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 3.7891 4.2846 2 5.4641 2.866 5.8669 5.4071 4.5981 6.048 5.4602 7.0425 5.6859 5.6412 4.4656 5.2791 5.0981 7.6303 4.6467 4.0589 3.732 4.5981 4.0981 3.732 4.5981 2.866 2.866 4.5981 3.732 2 5.4641 6.8716 7.5997 6.1166 6.1999 6.4835 6.0056 4.1012 8.1319 7.9947 7.1287 4.3945 3.4423 3.7336 5.135 2.3291 5.135 3.732 1.38 2 2.62 4.8441 5.4641 6.0841 -0.0677 2.7104 -5.1555 -5.1555 -1.6555 3.4149 -0.0677 -1.6555 5.1374 4.3284 5.0329 1.6923 6.051 4.433 2.6059 0.8833 5.8419 6.1555 5.3465 -3.1555 -0.6555 0.8833 -2.1555 -3.6555 -3.6555 -4.6555 -4.6555 -5.1555 -6.1555 -6.1555 4.4369 4.7611 1.2463 2.039 3.3501 6.5526 3.9314 5.4775 6.3435 6.2064 6.7219 5.4113 1.3849 -3.3455 -3.3455 -1.9655 -5.7755 -6.1555 -6.7755 -6.1555 -6.1555 -6.7755 -6.1555 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 13 14 16 18 20 20 24 25 26 27 21 22 16 21 10 13 14 18 19 22 19 24 25 27 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 567 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380040000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098815366CC88C273AE4FD9B8431286DD517C8E9A7BAE89C8E00000108000200000000021000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2-ethylanilino)-2-oxo-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2-ethylanilino)-2-oxoethyl]-2-thiazolyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2-ethylanilino)-2-keto-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23N3O4S/c1-4-14-7-5-6-8-19(14)24-20(26)11-16-13-30-22(23-16)25-21(27)15-9-17(28-2)12-18(10-15)29-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,26)(H,23,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFHCNUGTMRYPIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.14092740 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=CC=C1NC(=O)CC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=CC=C1NC(=O)CC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.14092740 30 0 0 0 0 0 0 0 1 -1