11958547 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 17 16 16 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 15 17 18 18 19 19 19 20 20 21 21 22 23 23 23 25 25 25 26 26 27 27 28 28 28 29 30 30 31 29 10 16 14 17 15 25 24 13 14 32 11 14 12 16 16 24 39 11 12 17 19 15 18 20 33 21 34 35 36 37 22 38 22 40 41 24 26 27 28 42 43 29 44 30 45 46 47 48 31 31 49 50 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 15.6862 9.5765 6.4347 3.732 12.2221 5.4641 7.2437 10.3855 11.356 8.9073 7.9128 9.4073 5.4641 6.3301 4.5981 10.49 7.4128 6.3301 9.0006 4.5981 6.3301 5.4641 13.0881 12.2221 2.866 13.9541 13.0881 2 14.8201 13.9541 14.8201 4.9272 7.665 6.8671 8.4342 8.7484 9.567 4.0611 11.356 6.8671 5.4641 2.4675 3.2646 13.9541 12.5511 2.31 1.4631 1.69 13.9541 15.3571 1.0341 1.4409 1.4604 -1.0341 0.0341 -0.0341 0.0591 0.0396 1.5341 0.6977 0.8023 -0.1683 -1.0341 0.4659 -1.5341 1.0341 1.6683 -1.5341 -1.0818 -2.5341 -2.5341 -3.0341 1.5341 1.0341 -1.5341 1.0341 2.5341 -1.0341 1.5341 3.0341 2.5341 0.2759 2.2347 -1.2241 -0.8297 -1.6482 -1.334 -2.8441 2.1541 -2.8441 -3.6541 -2.0091 -2.0091 0.4141 2.8441 -0.4972 -0.7241 -1.5711 3.6541 2.8441 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 7 7 8 8 10 11 13 13 15 18 20 21 23 23 26 27 29 30 10 16 14 17 11 14 12 16 12 17 15 18 20 21 22 22 26 27 29 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 604 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000640000000000000000000000000162C0000030600000000000000001F400001E06100000000C0EA5DE22B3D792C81408AC032572740082F8A9652F39099835376ED88E2632E5FF9B873928ECD11358E9A798C8008E00000020000010000000004000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[5-[2-(2-ethoxyanilino)thiazol-4-yl]-4-methyl-thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[5-[2-(2-ethoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-<I>N</I>-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloranyl-N-[5-[2-[(2-ethoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-N-[4-methyl-5-[2-(o-phenetidino)thiazol-4-yl]thiazol-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19ClN4O2S2/c1-3-29-18-10-5-4-9-16(18)25-21-26-17(12-30-21)19-13(2)24-22(31-19)27-20(28)14-7-6-8-15(23)11-14/h4-12H,3H2,1-2H3,(H,25,26)(H,24,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZRSZAHOVPRLMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.0637959 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19ClN4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1NC2=NC(=CS2)C3=C(N=C(S3)NC(=O)C4=CC(=CC=C4)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1NC2=NC(=CS2)C3=C(N=C(S3)NC(=O)C4=CC(=CC=C4)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.0637959 31 0 0 0 0 0 0 0 1 -1