59214856 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 6 7 7 8 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 13 18 7 10 12 47 12 13 19 7 8 29 30 12 31 9 32 33 14 15 11 16 13 17 21 34 22 35 20 36 23 37 19 25 26 23 38 24 40 24 41 39 42 27 43 28 44 28 45 46 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 2 6 12 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 4.6783 6.2619 6.7619 5.2619 4.6783 7.7619 6.7619 8.2619 9.2619 6.7619 6.2619 6.2619 5.2619 9.7619 9.7619 7.7619 6.7619 3.732 3.732 8.2619 10.7619 10.7619 7.7619 11.2619 2.866 2.866 2 2 8.3445 7.6542 6.1419 7.6793 8.3695 9.4519 9.4519 8.0719 6.4519 8.8819 8.0719 11.0719 11.0719 11.8819 2.866 2.866 1.4631 1.4631 6.4519 2.7383 0.2015 -2.3966 -1.5306 1.1288 -0.6645 -0.6645 -1.5306 -1.5306 1.0675 1.9335 -1.5306 1.9335 -0.6645 -2.3966 1.0675 2.7996 2.4335 1.4335 1.9335 -0.6645 -2.3966 2.7996 -1.5306 2.9335 0.9335 2.4335 1.4335 -0.4525 -0.054 -0.6645 -1.7426 -2.1412 -0.1276 -2.9335 0.5306 3.3365 1.9335 3.3365 -0.1276 -2.9335 -1.5306 3.5535 0.3135 2.7435 1.1235 -2.9335 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 9 9 10 10 11 14 15 16 17 18 18 19 20 21 22 25 26 27 13 18 13 19 6 14 15 11 16 17 21 22 20 23 19 25 26 23 24 24 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 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 1 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 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C1CA1DE0230CFB2081608AC0324F24C0283F8A0612A3848983D766C980D26B2E4B19F867828E6C011EBE80798C8B08E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-4-phenyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-4-phenylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-4-phenylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-4-phenylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-4-phenyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-4-phenyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19NO3S/c25-23(26)20(15-14-16-8-2-1-3-9-16)27-19-12-6-4-10-17(19)22-24-18-11-5-7-13-21(18)28-22/h1-13,20H,14-15H2,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MPOATKQLYBXVNF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 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 C1=CC=C(C=C1)CCC(C(=O)O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCC(C(=O)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 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10856464 28 1 0 1 0 0 0 0 1 -1