54061137 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 16 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 2 3 3 4 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 23 23 23 24 24 24 6 9 11 21 22 23 22 7 9 7 15 16 10 12 14 13 11 25 17 13 26 27 18 28 19 29 20 30 18 31 32 20 33 34 22 35 36 24 37 38 39 40 41 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 8 26 13 9 27 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 4.6783 9.7619 12.2619 10.7619 4.6783 3.732 3.732 7.7619 5.2619 8.2619 9.2619 6.7619 6.2619 8.2619 2.866 2.866 9.7619 9.2619 2 2 10.7619 11.2619 12.7619 13.7619 7.9519 6.4519 6.5719 7.9519 2.866 2.866 10.3819 9.5719 1.4631 1.4631 11.3445 10.6542 12.1793 12.8695 13.7619 14.3819 13.7619 2.4698 -0.933 -1.799 -2.6651 0.8603 2.1651 1.1651 0.799 1.6651 -0.067 -0.067 0.799 1.6651 1.6651 2.6651 0.6651 0.799 1.6651 2.1651 1.1651 -0.933 -1.799 -2.6651 -2.6651 -0.6039 0.2621 2.202 2.202 3.2851 0.0451 0.799 2.202 2.4751 0.8551 -0.721 -0.3224 -2.8771 -3.2756 -3.2851 -2.6651 -2.0451 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 1 1 5 5 6 6 7 8 8 10 11 12 14 15 16 17 19 6 9 7 9 7 15 16 10 14 11 17 13 18 19 20 18 20 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 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 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0283F8A0612A3848983C766C980D26A2E4B19F863828E4C011EAE80790C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO3S/c1-2-22-19(21)13-23-15-7-5-6-14(12-15)10-11-18-20-16-8-3-4-9-17(16)24-18/h3-12H,2,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZTVREUAKVCIBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=CC=CC(=C1)C=CC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=CC=CC(=C1)C=CC2=NC3=CC=CC=C3S2 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 2021.05.07 339.09291458 24 0 0 0 1 0 1 0 1 -1