16599471 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 54 55 16 8 8 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 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 20 21 21 21 22 22 23 23 24 26 27 27 28 28 29 29 30 30 31 19 23 14 21 16 22 25 27 25 26 13 26 49 19 24 10 13 32 33 15 18 12 17 34 35 19 36 37 38 39 15 16 40 20 25 41 42 20 43 44 22 45 46 47 48 24 28 29 27 50 51 30 52 31 53 31 54 55 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 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 54 55 4.9718 17.2271 17.2271 9.405 8.539 11.137 12.0031 4.1671 13.7351 14.6012 6.8069 5.9409 12.8691 16.3332 15.4672 16.3332 7.673 14.6012 5.0749 15.4672 18.1332 18.1332 4 3.5 8.539 11.137 10.271 3.5 2.5 2.5 2 13.3366 14.1337 6.4084 7.2054 6.3394 5.5424 13.2676 12.4706 15.4672 8.0715 7.2744 14.0642 15.4672 18.3423 18.7441 18.7441 18.3423 12.0031 9.8725 10.6696 3.81 2.19 2.19 1.38 -0.9741 -0.02 2.0493 0.5146 -0.9854 1.5146 0.0146 0.4198 0.0146 0.5146 0.0146 0.5146 0.5146 0.5146 0.0146 1.5146 0.5146 1.5146 0.0146 2.0146 0.4938 1.5355 -1.1833 -0.3173 0.0146 0.5146 0.0146 -2.0493 -0.3173 -2.0493 -1.1833 -0.4603 -0.4603 -0.4603 -0.4603 0.9896 0.9896 0.9896 0.9896 -0.6054 0.9896 0.9896 1.8246 2.6346 -0.0899 0.5999 1.4294 2.1192 -0.6054 -0.4603 -0.4603 -2.5862 0.2197 -2.5862 -1.1833 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 10 14 14 16 18 23 23 24 28 29 30 19 23 19 24 15 18 15 16 20 20 24 28 29 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000034608000000000005891F400001E04100000000C0CE1DE0630CFB2C81408AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87382AE4D611FAE80798D1B20E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O5S/c26-21(24-11-10-16-8-9-18-19(14-16)29-13-12-28-18)15-30-23(27)7-3-6-22-25-17-4-1-2-5-20(17)31-22/h1-2,4-5,8-9,14H,3,6-7,10-13,15H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEGSRXKXLUHQSD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.14059304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)CCNC(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)CCNC(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.14059304 31 0 0 0 0 0 0 0 1 -1