52892807 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 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 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 3 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 15 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 29 30 30 30 16 19 13 14 15 29 17 30 14 16 20 8 9 31 32 10 12 14 33 34 15 35 13 16 21 18 36 22 17 18 37 20 24 25 23 38 26 39 26 40 27 41 28 42 43 28 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 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 45 46 47 48 49 50 51 4.6783 6.2619 6.7619 4.7619 7.7619 4.6783 6.7619 6.2619 6.2619 6.7619 6.2619 5.2619 6.7619 6.7619 6.2619 5.2619 5.2619 4.7619 3.732 3.732 6.7619 7.7619 7.7619 2.866 2.866 8.2619 2 2 7.7619 3.7619 7.2368 7.2368 5.7869 5.7869 7.3819 4.9519 4.1419 6.4519 8.0719 8.0719 2.866 2.866 8.8819 1.4631 1.4631 7.7619 8.3819 7.7619 3.7619 3.1419 3.7619 4.2018 1.6651 -4.3971 -4.3971 0.799 2.5924 -0.933 -1.799 -0.067 -2.6651 3.3971 -1.799 2.5311 0.799 -3.5311 3.3971 -3.5311 -2.6651 3.8971 2.8971 4.2631 2.5311 4.2631 4.3971 2.3971 3.3971 3.8971 2.8971 -4.3971 -4.3971 -1.3315 -0.5345 0.3315 -0.4655 -2.6651 -1.2621 -2.6651 4.8001 1.9942 4.8001 5.0171 1.7771 3.3971 4.2071 2.5871 -5.0171 -4.3971 -3.7771 -3.7771 -4.3971 -5.0171 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 11 11 12 13 15 17 19 19 20 21 22 23 24 25 27 16 19 16 20 10 12 15 13 21 18 22 17 18 20 24 25 23 26 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0232CFB2081408AC0324F24C0083F8A0612A3848983D36EC980D26B2E4B19B863A2AE6C011EAE80798C8B08E20000100000841004000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)propanoic 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] 3-(3,4-dimethoxyphenyl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 3-(3,4-dimethoxyphenyl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)propionic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21NO4S/c1-27-20-13-11-16(15-21(20)28-2)12-14-23(26)29-19-9-5-3-7-17(19)24-25-18-8-4-6-10-22(18)30-24/h3-11,13,15H,12,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGRNALCWTRVJJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.11912932 30 0 0 0 0 0 0 0 1 -1