55155949 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 16 9 8 8 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 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 16 16 17 18 11 14 17 12 32 12 11 13 7 8 9 10 11 19 20 12 21 22 23 24 25 26 27 28 14 15 16 17 29 18 30 18 31 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 5.5443 2 9.6279 9.6279 5.5443 7.6279 7.1279 8.1279 8.4939 6.7619 6.1279 9.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 7.7105 7.0202 7.5453 8.2356 8.8039 9.0309 8.1839 6.4519 6.2249 7.0719 3.732 3.732 2.3291 10.2479 -0.0057 1.799 -1.799 -0.067 1.6038 -0.067 0.799 -0.933 0.433 -0.567 0.799 -0.933 1.299 0.299 1.799 -0.201 1.299 0.299 1.0111 1.4096 -1.1451 -1.5436 -0.1039 0.743 0.9699 -0.0301 -0.877 -1.1039 2.419 -0.821 -0.011 -1.799 8 8 8 8 8 8 8 8 8 8 1 1 5 5 13 13 14 15 16 17 11 14 11 13 14 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 2021.05.07 324 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 00000371C072310040000000000000000000000000016000000030000000000000005801F000001F04000800000E0881D60832C9B2081208AC0124F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079811020B00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3,3-dimethyl-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)-3,3-dimethylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoranyl-1,3-benzothiazol-2-yl)-3,3-dimethyl-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)-3,3-dimethyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14FNO2S/c1-13(2,7-12(16)17)6-11-15-9-5-8(14)3-4-10(9)18-11/h3-5H,6-7H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 STBAZSHMNLNCNS-UHFFFAOYSA-N 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 2021.05.07 267.07292802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14FNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(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(C)(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 2021.05.07 267.07292802 18 0 0 0 0 0 0 0 1 -1