7936328 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 16 9 9 9 8 8 7 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 2 3 4 5 5 6 7 7 8 8 8 10 10 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 24 25 26 26 27 9 10 28 28 28 12 23 23 9 11 9 12 13 11 16 17 15 19 29 21 22 23 20 30 26 31 27 32 24 25 28 20 33 34 24 35 25 36 37 38 27 39 40 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 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 4.6783 4.2619 5.6279 3.8958 6.2619 7.7619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 6.2619 7.7619 2.866 2.866 5.2619 7.7619 8.2619 6.7619 5.2619 6.7619 6.2619 4.7619 2 2 4.7619 6.4519 8.0719 2.866 2.866 8.0719 8.8819 7.3819 4.9519 6.5719 4.1419 1.4631 1.4631 3.7688 -3.9641 -3.5981 -2.5981 1.232 0.366 2.1594 2.9641 2.9641 3.4641 2.4641 2.0981 3.8301 -0.5 2.0981 3.9641 1.9641 -2.232 3.8301 2.9641 -1.366 -0.5 0.366 -2.232 -1.366 3.4641 2.4641 -3.0981 4.3671 1.5611 4.5841 1.3441 4.3671 2.9641 -1.366 0.0369 -2.769 -1.366 3.7741 2.1541 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 10 10 11 12 13 14 14 15 16 17 18 18 19 21 22 26 9 10 9 11 12 13 11 16 17 15 19 21 22 20 26 27 24 25 20 24 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A31804000000000000000000000000001600000003060C000000000005801F400001F04000000000C0C81DE1030CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863B28E6C011E8E98798C8308E40000000000801008000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(trifluoromethyl)benzoic 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] 4-(trifluoromethyl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(trifluoromethyl)benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H12F3NO2S/c22-21(23,24)14-11-9-13(10-12-14)20(26)27-17-7-3-1-5-15(17)19-25-16-6-2-4-8-18(16)28-19/h1-12H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDZKMUKYYHHDCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.05408429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H12F3NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)OC(=O)C4=CC=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)OC(=O)C4=CC=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.05408429 28 0 0 0 0 0 0 0 1 -1