52330351 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 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 2 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 24 10 11 13 16 13 19 24 10 12 25 8 9 26 27 10 28 29 13 30 31 12 14 15 17 32 18 33 19 20 18 34 35 21 22 36 23 37 23 38 25 39 40 41 1 1 1 1 2 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 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 4.6783 9.2619 7.7619 8.2619 4.6783 11.7619 6.7619 6.2619 7.7619 5.2619 3.732 3.732 8.2619 2.866 2.866 9.7619 2 2 9.2619 10.7619 9.7619 11.2619 10.7619 7.7619 11.2619 6.1793 6.8695 6.8445 6.1542 8.3445 7.6542 2.866 2.866 1.4631 1.4631 11.0719 9.4519 11.8819 7.2249 7.4519 8.2988 3.3358 0.799 -0.067 -0.933 1.7264 -3.5311 1.6651 2.5311 1.6651 2.5311 3.0311 2.0311 0.799 3.5311 1.5311 -0.067 3.0311 2.0311 -0.933 -0.067 -1.799 -0.933 -1.799 -1.799 -2.6651 1.453 1.0545 2.7431 3.1417 1.8771 2.2756 4.1511 0.9111 3.3411 1.7211 0.4699 -2.336 -0.933 -1.489 -2.336 -2.109 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 12 14 15 16 16 17 19 20 21 22 10 11 10 12 12 14 15 17 18 19 20 18 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0232CFB2081408BC0724F24C00A3F8A0612A3848983D36EC980DA6B2E4B19B863A2AE4C011EAE80F98D1120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxy-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butanoic acid (4-cyano-2-methoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxyphenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxyphenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyano-2-methoxy-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)butyric acid (4-cyano-2-methoxy-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N2O3S/c1-23-16-11-13(12-20)9-10-15(16)24-19(22)8-4-7-18-21-14-5-2-3-6-17(14)25-18/h2-3,5-6,9-11H,4,7-8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQPCWAGVAAMGIN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.08816355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC(=O)CCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C#N)OC(=O)CCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.08816355 25 0 0 0 0 0 0 0 1 -1