46264121 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 17 16 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 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 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 27 28 28 28 29 30 30 31 31 32 32 33 29 10 16 16 21 18 19 17 26 12 17 37 11 16 25 26 46 11 13 14 13 15 34 15 35 36 18 38 39 22 23 22 24 28 26 40 41 42 27 43 27 44 29 30 45 47 48 49 31 32 50 33 51 33 52 53 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 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 15.3241 10.7404 12.3241 4.5981 6.3301 14.3241 7.1962 10.7404 14.3241 9.7942 9.7942 8.0622 8.9282 8.9282 8.0622 11.3241 6.3301 5.4641 3.732 2.866 12.8241 3.732 2.866 2 15.3241 13.8241 2 2.866 15.8241 15.8241 16.8241 16.8241 17.3241 8.9282 8.9282 7.5252 7.1962 5.8626 5.0656 12.2414 12.9317 4.269 2.866 1.4631 1.4631 14.0141 3.486 2.866 2.246 15.5141 17.1341 17.1341 17.9441 -0.451 0.3538 -0.451 0.049 -0.951 -0.451 0.549 -1.2557 -2.183 0.049 -0.951 0.049 0.549 -1.451 -0.951 -0.451 0.049 0.549 0.549 2.049 -1.317 1.549 0.049 1.549 -2.183 -1.317 0.549 3.049 -1.317 -3.049 -1.317 -3.049 -2.183 1.169 -2.071 -1.261 1.169 1.024 1.024 -1.529 -1.9276 1.859 -0.571 1.859 0.239 -2.72 3.049 3.669 3.049 -3.586 -0.7801 -3.586 -2.183 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 11 12 12 14 19 19 20 20 23 24 25 25 29 30 31 32 10 16 11 16 11 13 14 13 15 15 22 23 22 24 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA5DE22B2C7B2C81408AC032572540283F9A0612F3848983C766E980E26A2E5B39FC7382CE4D411D8E80790C0100E00008100200001100001020040000220000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(2-chloroanilino)-2-oxo-ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[2-(2-chloroanilino)-2-oxoethyl]thio]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[2-(2-chloroanilino)-2-keto-ethyl]thio]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H20ClN3O3S2/c1-15-5-4-6-17(11-15)31-13-22(29)26-16-9-10-20-21(12-16)33-24(28-20)32-14-23(30)27-19-8-3-2-7-18(19)25/h2-12H,13-14H2,1H3,(H,26,29)(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNSCBDVMRWPORK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.0634615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20ClN3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.0634615 33 0 0 0 0 0 0 0 1 -1