55973639 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 9 9 8 8 8 8 7 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 3 4 4 5 5 6 6 7 8 8 9 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 17 17 19 19 20 20 21 22 23 23 24 25 26 27 27 27 11 13 26 26 12 18 22 26 24 27 18 11 14 10 11 28 29 12 30 31 32 33 14 15 16 20 34 21 35 18 19 23 22 36 21 37 38 24 25 39 25 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 2 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 4.6783 13.7619 12.2619 8.2619 12.2619 11.2619 9.7619 4.6783 6.2619 6.7619 5.2619 7.7619 3.732 3.732 2.866 2.866 9.7619 9.2619 10.7619 2 2 11.2619 9.2619 10.7619 9.7619 12.7619 10.7619 6.8445 6.1542 6.1793 6.8695 8.3445 7.6542 2.866 2.866 11.0719 1.4631 1.4631 8.6419 9.4519 12.1419 10.2249 10.4519 11.2988 3.3358 -0.067 0.799 0.799 -0.933 -2.6651 1.6651 1.7264 2.5311 1.6651 2.5311 1.6651 3.0311 2.0311 3.5311 1.5311 -0.067 0.799 -0.067 3.0311 2.0311 -0.933 -0.933 -1.799 -1.799 -0.067 -3.5311 2.7431 3.1417 1.453 1.0545 1.8771 2.2756 4.1511 0.9111 0.4699 3.3411 1.7211 -0.933 -2.336 -0.067 -3.2211 -4.068 -3.8411 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 13 13 14 15 16 17 17 19 20 22 23 24 11 13 11 14 14 15 16 20 21 19 23 22 21 24 25 25 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A398040000000000000000000000000016000000030600000000000005801F400001F04000000000C0CA1DE1232CFB2081408AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B86312A64C011EAE987FAEC3CCE20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl 3-(difluoromethoxy)-4-methoxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(difluoromethoxy)-4-methoxybenzoic acid 3-(1,3-benzothiazol-2-yl)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl 3-(difluoromethoxy)-4-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl 3-(difluoromethoxy)-4-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)propyl 3-[bis(fluoranyl)methoxy]-4-methoxy-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(difluoromethoxy)-4-methoxy-benzoic acid 3-(1,3-benzothiazol-2-yl)propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17F2NO4S/c1-24-14-9-8-12(11-15(14)26-19(20)21)18(23)25-10-4-7-17-22-13-5-2-3-6-16(13)27-17/h2-3,5-6,8-9,11,19H,4,7,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YCGVFTLMWDTZDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.08463552 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17F2NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(=O)OCCCC2=NC3=CC=CC=C3S2)OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C(=O)OCCCC2=NC3=CC=CC=C3S2)OC(F)F 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 2021.05.07 393.08463552 27 0 0 0 0 0 0 0 1 -1