62932951 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 16 9 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 1 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 14 14 15 15 16 17 10 12 16 13 29 13 10 11 7 8 9 18 10 19 20 13 21 22 23 24 25 12 14 15 16 26 17 27 17 28 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 6 7 8 9 18 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 5.5443 2 10.1279 8.6279 5.5443 7.6279 7.1279 8.6279 7.1279 6.1279 4.5981 4.5981 9.1279 3.732 3.732 2.866 2.866 7.0079 7.7105 7.0202 9.2105 8.5202 6.591 6.8179 7.6648 3.732 3.732 2.3291 10.4379 -0.0057 1.799 -0.933 -1.799 1.6038 -0.067 0.799 -0.067 -0.933 0.799 1.299 0.299 -0.933 1.799 -0.201 1.299 0.299 -0.067 1.0111 1.4096 0.1451 0.5436 -0.623 -1.47 -1.243 2.419 -0.821 -0.011 -1.47 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 11 11 12 14 15 16 10 12 10 11 9 12 14 15 16 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 290 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072310040000000000000000000000000016000000030000000000000005801F000001F04000800000D0881D60832C9B2081208AC0124F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079811020A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoranyl-1,3-benzothiazol-2-yl)-3-methyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12FNO2S/c1-7(5-12(15)16)4-11-14-9-6-8(13)2-3-10(9)17-11/h2-3,6-7H,4-5H2,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RXUGCJMKJUETAW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.05727796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12FNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=NC2=C(S1)C=CC(=C2)F)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=NC2=C(S1)C=CC(=C2)F)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.05727796 17 1 0 1 0 0 0 0 1 -1