52892806 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 16 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 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 6 6 6 8 8 8 9 9 9 10 11 11 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 7 11 10 15 14 27 15 7 12 7 10 13 9 14 17 15 28 29 16 12 18 19 20 30 22 21 31 23 32 24 33 25 34 21 35 36 26 37 26 38 25 39 40 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 4.6783 6.2619 8.2619 7.7619 4.6783 6.2619 5.2619 6.7619 6.2619 6.7619 3.732 3.732 6.7619 7.7619 6.7619 7.7619 6.2619 2.866 2.866 7.7619 8.2619 8.2619 6.7619 2 2 7.7619 9.2619 5.7869 5.7869 6.4519 8.0719 5.6419 2.866 2.866 8.0719 8.8819 8.8819 6.4519 1.4631 1.4631 8.0719 9.2619 9.8819 9.2619 3.3358 0.799 -0.933 -0.067 1.7264 2.5311 2.5311 -1.799 -0.933 1.6651 3.0311 2.0311 3.3971 -1.799 -0.067 1.6651 -2.6651 3.5311 1.5311 3.3971 2.5311 -2.6651 -3.5311 3.0311 2.0311 -3.5311 -0.933 -0.5345 -1.3315 3.934 1.1281 -2.6651 4.1511 0.9111 3.934 2.5311 -2.6651 -4.068 3.3411 1.7211 -4.068 -1.553 -0.933 -0.313 8 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 10 11 11 12 13 14 16 17 18 19 20 22 23 24 7 11 7 12 10 13 14 17 16 12 18 19 20 22 21 23 24 25 21 26 26 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 502 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0232CFB2081408AC0324F24C0083F8A0612A3848983D366C980C26B2E4B59B863A28E6C011E8E807DAC8A08E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxyphenyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO3S/c1-25-18-11-5-2-8-15(18)14-21(24)26-19-12-6-3-9-16(19)22-23-17-10-4-7-13-20(17)27-22/h2-13H,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NFNAHRDIDUHCDE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.09291458 27 0 0 0 0 0 0 0 1 -1