62964869 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 16 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 16 16 17 18 18 19 19 20 20 21 13 16 10 15 39 15 10 12 14 13 17 8 9 11 22 10 23 24 15 25 26 27 28 29 13 30 31 32 33 34 17 18 19 20 35 21 36 21 37 38 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 8 9 11 22 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 4.6783 8.2619 11.2619 11.2619 6.7619 4.6783 9.2619 8.2619 9.7619 7.7619 9.7619 6.2619 5.2619 6.2619 10.7619 3.732 3.732 2.866 2.866 2 2 9.8819 7.6793 8.3695 9.1793 9.8695 10.2988 10.0719 9.2249 6.8445 6.1542 5.7249 5.9519 6.7988 2.866 2.866 1.4631 1.4631 11.8819 2.0368 1.232 -2.232 -0.5 0.366 0.4273 -0.5 -0.5 -1.366 0.366 0.366 1.232 1.232 -0.5 -1.366 1.732 0.7321 2.232 0.2321 1.732 0.7321 -0.5 -0.7121 -1.1106 -1.5781 -1.9766 0.056 0.903 0.676 1.4441 1.8426 -0.19 -1.0369 -0.81 2.8521 -0.3879 2.042 0.4221 -2.232 8 8 8 8 3 8 8 8 8 8 8 1 1 6 6 7 16 16 17 18 19 20 13 16 13 17 11 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 391 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 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04000800000D08C1D60432C9B3081208AC0125F25C0083F0A0610A3848983D3864980860B2E09191946008648600E8C8079817020A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-methyl-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-5-keto-3-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O3S/c1-10(8-15(19)20)7-14(18)17(2)9-13-16-11-5-3-4-6-12(11)21-13/h3-6,10H,7-9H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRAZUVFFWLRWQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.10381361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)N(C)CC1=NC2=CC=CC=C2S1)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)N(C)CC1=NC2=CC=CC=C2S1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.10381361 21 1 0 1 0 0 0 0 1 -1