69355870 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 16 8 8 7 7 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 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 14 14 15 16 16 17 17 18 18 19 13 14 11 33 11 8 12 13 15 7 9 10 20 8 21 22 11 23 24 25 26 27 28 29 13 30 15 16 17 18 31 19 32 19 34 35 1 1 1 1 2 1 2 2 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 8 4 7 11 23 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 4.6783 9.2619 7.7619 6.7619 4.6783 9.2619 8.2619 7.7619 9.7619 9.7619 8.2619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 8.9519 8.3695 7.6793 7.4519 10.2988 10.0719 9.2249 9.2249 10.0719 10.2988 6.5719 2.866 2.866 9.5719 1.4631 1.4631 1.6038 -0.933 -1.799 -0.067 -0.0057 0.799 0.799 -0.067 1.6651 -0.067 -0.933 0.799 0.799 1.299 0.299 1.799 -0.201 1.299 0.299 0.2621 1.4096 1.0111 0.4699 1.3551 2.202 1.9751 -0.377 -0.6039 0.243 1.336 2.419 -0.821 -1.47 1.609 -0.011 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 8 14 14 15 16 17 18 13 14 13 15 7 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04000800000D28C1D60432C9B2081208AC0134F34C0083F0A0610A3848983DB064980A20B2E09191846008648000E8C8079800000C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethyleneamino)-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethylideneamino)-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethylideneamino)-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethylideneamino)-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethylideneamino)-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethyleneamino)-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c1-9(2)7-11(14(17)18)15-8-13-16-10-5-3-4-6-12(10)19-13/h3-6,8-9,11H,7H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFDOHDZKHJKIBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)N=CC1=NC2=CC=CC=C2S1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)N=CC1=NC2=CC=CC=C2S1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 19 1 0 1 0 0 0 0 1 -1