58470381 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 3 3 4 5 5 6 6 7 7 7 8 9 9 9 9 11 12 12 13 13 13 13 15 15 16 17 17 17 18 18 19 19 20 20 20 21 22 23 23 23 8 10 14 24 41 24 6 10 8 11 11 12 15 16 10 14 25 26 27 18 19 14 17 28 29 16 30 31 24 32 33 21 34 22 35 21 22 23 36 37 38 39 40 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 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 8.1424 9.726 13.226 13.226 8.1424 7.1962 5.4641 7.1962 9.726 8.726 6.3301 4.5981 11.226 10.226 5.4641 6.3301 11.726 4.5981 3.732 2.866 3.732 2.866 2 12.726 10.3086 9.6183 6.3301 11.8086 11.1183 4.9272 6.3301 11.1434 11.8336 5.135 3.732 3.732 2.3291 2.31 1.4631 1.69 13.846 -0.7557 -1.683 -2.549 -0.817 0.8538 0.549 0.549 -0.451 0.049 0.049 1.049 1.049 -0.817 -0.817 -0.451 -0.951 -1.683 2.049 0.549 2.049 2.549 1.049 2.549 -1.683 0.2611 0.6596 1.669 -0.6049 -0.2064 -0.761 -1.571 -1.8951 -2.2936 2.359 -0.071 3.169 0.739 3.086 2.859 2.0121 -2.549 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 12 12 15 18 19 20 20 8 10 6 10 8 11 11 15 16 18 19 16 21 22 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 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 1 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 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0032C9B2081208AC03A4F24C0083F0A0610A3848983D3064980820BAE09191846008648000E8C8079BC8C00ED000004000000100A000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-oxo-5-[5-(p-tolyl)-1,3-benzothiazol-2-yl]pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-keto-5-[5-(p-tolyl)-1,3-benzothiazol-2-yl]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO3S/c1-12-2-4-13(5-3-12)14-6-8-17-16(10-14)20-18(24-17)11-15(21)7-9-19(22)23/h2-6,8,10H,7,9,11H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HFGCFXIOUWKTHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 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 CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)CC(=O)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)CC(=O)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.09291458 24 0 0 0 0 0 0 0 1 -1