6047188 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 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 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 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 21 22 22 23 24 24 25 25 26 26 27 29 29 29 12 15 7 8 28 29 28 13 15 7 10 11 30 31 9 17 14 16 19 32 20 33 13 24 25 21 34 21 22 35 23 36 19 20 28 37 38 39 23 40 41 26 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 14 9 34 21 39 15 2 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 4.6783 7.7619 6.7619 5.2619 4.6783 7.7619 8.2619 8.2619 7.7619 6.7619 8.2619 3.732 3.732 6.7619 5.2619 8.2619 9.2619 6.7619 6.2619 7.7619 6.2619 9.2619 9.7619 2.866 2.866 2 2 6.2619 6.2619 8.7368 8.7368 6.4519 8.8819 6.4519 7.9519 9.5719 5.6419 8.0719 6.5719 9.5719 10.3819 2.866 2.866 1.4631 1.4631 5.7249 5.9519 6.7988 4.6349 1.232 -3.9641 -3.0981 3.0254 -0.5 0.366 2.0981 2.9641 -0.5 -1.366 4.3301 3.3301 2.9641 3.8301 3.8301 2.0981 -2.232 -1.366 -2.232 3.8301 3.8301 2.9641 4.8301 2.8301 4.3301 3.3301 -3.0981 -4.8301 -0.0325 0.7646 0.0369 -1.366 2.4272 4.3671 1.5611 -1.366 -2.769 4.3671 4.3671 2.9641 5.4501 2.2101 4.6401 3.0201 -4.5201 -5.3671 -5.1401 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 8 9 10 11 12 12 13 16 17 18 18 22 24 25 26 12 15 13 15 10 11 9 17 16 19 20 13 24 25 22 23 19 20 23 26 27 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 560 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 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E98798C8308E40000000000801008000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[2-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[2-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19NO3S/c1-27-24(26)19-12-10-17(11-13-19)16-28-21-8-4-2-6-18(21)14-15-23-25-20-7-3-5-9-22(20)29-23/h2-15H,16H2,1H3/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LUSRLGVDSCQTPV-CCEZHUSRSA-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 2021.05.07 401.10856464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2/C=C/C3=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 2021.05.07 401.10856464 29 0 0 0 1 1 0 0 1 -1