7842262 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 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 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 5 5 6 6 6 8 8 9 9 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 25 25 26 27 28 28 28 7 9 13 14 17 20 13 7 10 7 8 11 12 13 10 15 16 18 29 19 30 17 31 32 21 35 22 36 33 34 19 37 38 24 25 22 39 40 26 27 28 26 41 27 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 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 45 46 47 4.6783 6.7619 6.2619 5.2619 4.6783 6.2619 5.2619 6.7619 3.732 3.732 6.7619 7.7619 6.2619 6.2619 2.866 2.866 6.7619 7.7619 8.2619 6.7619 2 2 7.7619 7.7619 6.2619 8.2619 6.7619 8.2619 6.4519 8.0719 5.7869 5.7869 7.2368 7.2368 2.866 2.866 8.0719 8.8819 1.4631 1.4631 8.0719 5.6419 8.8819 6.4519 7.7249 8.5719 8.7988 4.6349 1.232 -1.366 2.0981 3.0254 3.8301 3.8301 2.9641 4.3301 3.3301 4.6962 2.9641 2.0981 0.366 4.8301 2.8301 -0.5 4.6962 3.8301 -2.232 4.3301 3.3301 -3.9641 -2.232 -3.0981 -3.0981 -3.9641 -4.8301 5.2331 2.4272 0.7646 -0.0325 -0.8985 -0.1015 5.4501 2.2101 5.2331 3.8301 4.6401 3.0201 -1.6951 -3.0981 -3.0981 -4.501 -5.1401 -5.3671 -4.5201 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 9 9 10 11 12 15 16 18 20 20 21 23 23 24 25 7 9 7 10 8 11 12 10 15 16 18 19 21 22 19 24 25 22 26 27 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 508 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80D26B2E4B59B863928E4C011EAE987BCC8A08EA0000000001001004000000000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)benzoic acid 2-(4-methylphenoxy)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)benzoic acid 2-(4-methylphenoxy)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19NO3S/c1-16-10-12-17(13-11-16)26-14-15-27-23(25)19-7-3-2-6-18(19)22-24-20-8-4-5-9-21(20)28-22/h2-13H,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBVMFZIOIBMZIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10856464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OCCOC(=O)C2=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 2021.05.07 389.10856464 28 0 0 0 0 0 0 0 1 -1