30278391 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 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 21 22 23 26 26 26 27 27 27 28 28 28 23 24 17 27 18 28 25 10 11 30 12 24 24 25 38 9 10 13 11 12 14 29 23 19 31 20 32 17 18 26 21 22 25 21 22 20 33 34 35 36 37 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 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 5.9422 2.7845 6.0809 6.3326 4.6783 4.4026 4.6844 3.732 4.6783 3.732 5.2619 4.9889 2.866 2.866 4.4327 5.0474 3.7622 5.4104 2 2 4.0696 5.7178 5.9405 4.9917 5.3548 4.1253 2.4771 7.0586 5.8819 4.8709 2.866 2.866 1.4631 1.4631 3.654 6.324 6.4415 4.0781 4.7153 3.9347 3.5353 3.0671 2.2865 1.8871 6.9287 7.6649 7.1886 -0.677 3.6497 4.7144 1.1177 -4.5443 -1.1743 0.5853 -3.2396 -2.9348 -4.2396 -3.7396 -1.9843 -2.7396 -4.7396 4.182 2.2789 3.4401 3.9724 -3.2396 -4.2396 2.4885 3.0208 -1.677 -0.3663 1.3273 5.1336 4.6013 4.5048 -3.7396 -5.1336 -2.1196 -5.3596 -2.9296 -4.5496 2.0284 2.8909 -2.0422 0.7152 5.3242 5.7236 4.9431 4.7918 5.1912 4.4107 3.8986 4.3749 5.111 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 8 8 9 10 12 13 14 15 15 16 16 17 18 19 23 24 10 11 12 24 9 10 13 11 14 23 19 20 17 18 21 22 21 22 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030600000000000005801FC00001E04100000000C0CC5DE06BFD7F2C99408AC033577740082F8A9752A3909D9B53E6CD88C27F2E4FD9B8431286DD117C8E9A7BAE8FC8EC0000108000A00008000021000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1H-indol-3-yl)thiazol-2-yl]-3,5-dimethoxy-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1H-indol-3-yl)-2-thiazolyl]-3,5-dimethoxy-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1<I>H</I>-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1H-indol-3-yl)thiazol-2-yl]-3,5-dimethoxy-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O3S/c1-12-18(26-2)8-13(9-19(12)27-3)20(25)24-21-23-17(11-28-21)15-10-22-16-7-5-4-6-14(15)16/h4-11,22H,1-3H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCXIDYYMEUIJRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1OC)C(=O)NC2=NC(=CS2)C3=CNC4=CC=CC=C43)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1OC)C(=O)NC2=NC(=CS2)C3=CNC4=CC=CC=C43)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11471265 28 0 0 0 0 0 0 0 1 -1