55006179 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 16 8 8 7 7 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 15 15 16 16 17 17 18 10 12 14 34 14 6 8 11 10 13 7 19 20 9 21 22 10 23 24 14 25 26 27 28 29 13 15 16 17 30 18 31 18 32 33 1 1 1 1 2 1 1 1 2 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 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 4.6783 10.7619 9.2619 6.7619 4.6783 7.7619 8.2619 6.2619 9.2619 5.2619 6.2619 3.732 3.732 9.7619 2.866 2.866 2 2 8.3445 7.6542 7.6793 8.3695 6.8445 6.1542 9.8445 9.1542 5.7249 5.9519 6.7988 2.866 2.866 1.4631 1.4631 11.0719 2.0368 -1.366 -2.232 0.366 0.4273 0.366 -0.5 1.232 -0.5 1.232 -0.5 1.732 0.7321 -1.366 2.232 0.2321 1.732 0.7321 0.5781 0.9766 -0.7121 -1.1106 1.4441 1.8426 -0.2879 0.1106 -0.19 -1.0369 -0.81 2.8521 -0.3879 2.042 0.4221 -1.903 8 8 8 8 8 8 8 8 8 8 1 1 5 5 12 12 13 15 16 17 10 12 10 13 13 15 16 17 18 18 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 288 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 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04000800000808C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C8073400000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N2O2S/c1-15(8-4-7-13(16)17)9-12-14-10-5-2-3-6-11(10)18-12/h2-3,5-6H,4,7-9H2,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KJNAQZWBHMMXJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCCC(=O)O)CC1=NC2=CC=CC=C2S1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCCC(=O)O)CC1=NC2=CC=CC=C2S1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.09324893 18 0 0 0 0 0 0 0 1 -1