57447350 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 7 10 14 14 7 11 6 7 8 17 9 18 19 20 21 22 14 23 24 11 12 13 15 25 16 26 16 27 28 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 5 6 7 8 17 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 4.6783 9.2619 7.7619 4.6783 6.2619 6.7619 5.2619 6.7619 7.7619 3.732 3.732 2.866 2.866 8.2619 2 2 5.9519 6.1793 6.8695 7.2988 7.0719 6.2249 8.3445 7.6542 2.866 2.866 1.4631 1.4631 1.6038 -0.933 -1.799 -0.0057 0.799 -0.067 0.799 1.6651 -0.067 1.299 0.299 1.799 -0.201 -0.933 1.299 0.299 1.336 -0.279 -0.6776 1.3551 2.202 1.9751 0.1451 0.5436 2.419 -0.821 1.609 -0.011 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 10 10 11 12 13 15 7 10 7 11 8 11 12 13 15 16 16 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040000000000000000000000000016000000030000000000000005801F000001E04000000000D0881D60032C9B2081008AC0124F24C0083F0A0610A3848983D3064980820B2E09191842008648000E8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)pentanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)pentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)pentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)valerate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13NO2S/c1-8(6-7-11(14)15)12-13-9-4-2-3-5-10(9)16-12/h2-5,8H,6-7H2,1H3,(H,14,15)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RMNRRCOTHCWIIT-UHFFFAOYSA-M 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 2021.05.07 234.05887480 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12NO2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)[O-])C1=NC2=CC=CC=C2S1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)[O-])C1=NC2=CC=CC=C2S1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.05887480 16 1 0 1 0 0 0 0 1 -1