42936960 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 16 8 8 8 8 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 2 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 15 15 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 29 29 29 11 15 14 17 14 22 24 29 11 16 8 9 11 30 10 14 31 12 32 33 13 34 35 13 36 37 16 18 19 22 38 39 20 40 21 41 21 42 43 23 24 25 26 27 44 28 45 28 46 47 48 49 50 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 7 8 9 11 30 3 1 8 7 10 14 31 3 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 4.6783 6.7619 5.2619 7.7619 7.7619 4.6783 6.2619 6.7619 6.7619 7.7619 5.2619 7.7619 8.2619 6.2619 3.732 3.732 6.2619 2.866 2.866 2 2 6.7619 6.2619 6.7619 5.2619 6.2619 4.7619 5.2619 8.2619 5.9519 7.0719 6.8695 6.1793 7.6542 8.3445 8.0719 8.8819 5.7869 5.7869 2.866 2.866 1.4631 1.4631 4.9519 6.5719 4.1419 4.9519 7.7249 8.5719 8.7988 3.7688 0.366 1.232 -1.366 -3.0981 2.1594 2.9641 2.0981 3.8301 2.0981 2.9641 3.8301 2.9641 1.232 3.4641 2.4641 -0.5 3.9641 1.9641 3.4641 2.4641 -1.366 -2.232 -3.0981 -2.232 -3.9641 -3.0981 -3.9641 -3.9641 3.501 1.5611 4.4407 4.0422 1.4875 1.886 4.3671 2.9641 -0.1015 -0.8985 4.5841 1.3441 3.7741 2.1541 -1.6951 -4.501 -3.0981 -4.501 -4.2741 -4.501 -3.6541 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 15 15 16 18 19 20 23 23 24 25 26 27 11 15 11 16 11 14 16 18 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 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 0 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 00000371E07A380040000000000000000000000000016000000030608000000000005801F400001E04000000000D0CA1DE0232CFB2081408AC03A4F24C0283F8A0652A3848983D766CD80C26B6E4B59F86316864E011E8E987FCC8A08E80000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxo-ethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-yl)-1-cyclohex-3-enecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxoethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxoethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-methoxyphenyl)-2-oxidanylidene-ethyl] 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid [2-keto-2-(2-methoxyphenyl)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21NO4S/c1-27-20-12-6-4-10-17(20)19(25)14-28-23(26)16-9-3-2-8-15(16)22-24-18-11-5-7-13-21(18)29-22/h2-7,10-13,15-16H,8-9,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPLQYDQIHIZGRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)COC(=O)C2CC=CCC2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)COC(=O)C2CC=CCC2C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.11912932 29 2 0 2 0 0 0 0 1 -1