70631065 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 8 8 8 7 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 6 7 7 7 9 9 10 11 11 12 13 13 14 14 15 16 16 16 18 18 19 19 20 20 21 22 22 22 23 23 23 8 11 7 9 17 22 17 8 12 8 10 13 16 17 24 10 14 25 12 18 19 15 26 15 27 31 28 29 30 20 32 21 33 21 34 35 23 36 37 38 39 40 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 2 16 17 24 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 4.6783 8.2619 10.7619 9.2619 4.6783 6.2619 9.2619 5.2619 7.7619 6.7619 3.732 3.732 6.7619 8.2619 7.7619 9.7619 9.7619 2.866 2.866 2 2 11.2619 12.2619 8.9519 6.4519 6.4519 8.8819 10.2988 10.0719 9.2249 8.0719 2.866 2.866 1.4631 1.4631 10.6793 11.3695 12.2619 12.8819 12.2619 2.0368 -0.5 -1.366 -2.232 0.4273 1.232 -0.5 1.232 0.366 0.366 1.732 0.7321 2.0981 1.232 2.0981 0.366 -1.366 2.232 0.2321 1.732 0.7321 -2.232 -2.232 0.0369 -0.1709 2.635 1.232 0.056 0.903 0.676 2.635 2.8521 -0.3879 2.042 0.4221 -2.4441 -2.8426 -2.8521 -2.232 -1.612 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 9 9 11 11 12 13 14 18 19 20 8 11 8 12 10 13 16 10 14 12 18 19 15 15 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232CFB2081408AC0324F24C0283F8A0612A3848983D766C980D26A2E4B19F863828E4C011EAE807B0C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(1,3-benzothiazol-2-yl)phenoxy]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(1,3-benzothiazol-2-yl)phenoxy]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(1,3-benzothiazol-2-yl)phenoxy]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(1,3-benzothiazol-2-yl)phenoxy]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[3-(1,3-benzothiazol-2-yl)phenoxy]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(1,3-benzothiazol-2-yl)phenoxy]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO3S/c1-3-21-18(20)12(2)22-14-8-6-7-13(11-14)17-19-15-9-4-5-10-16(15)23-17/h4-12H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXADEWMYANALHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)OC1=CC=CC(=C1)C2=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 2021.05.07 327.09291458 23 1 0 1 0 0 0 0 1 -1