69197623 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 16 9 8 8 8 7 6 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 4 -1 6 1 1 1 2 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 18 19 20 20 20 21 21 21 7 10 18 14 20 6 16 21 7 8 9 10 13 11 12 15 14 22 17 23 18 24 16 19 25 17 26 19 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 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 33 5.5443 2 9.1279 5.855 10.1279 5.5443 6.1279 4.5981 7.1279 4.5981 7.6279 7.6279 3.732 8.6279 3.732 9.1279 8.6279 2.866 2.866 8.6279 10.6279 7.3179 7.3179 3.732 3.732 8.9379 2.3291 8.091 8.3179 9.1648 11.1648 10.9379 10.091 -0.3833 1.4214 -1.3106 2.1767 0.4214 1.2261 0.4214 0.9214 0.4214 -0.0786 -0.4446 1.2874 1.4214 -0.4446 -0.5786 0.4214 1.2874 0.9214 -0.0786 -2.1767 1.2874 -0.9815 1.8244 2.0414 -1.1986 1.8244 -0.3886 -1.8667 -2.7136 -2.4867 0.9774 1.8244 1.5974 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 9 9 10 11 12 13 14 15 16 18 7 10 7 8 10 13 11 12 15 14 17 18 16 19 17 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 362 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 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 00000371C072310040000000000000000000000000016000000030600000000000005801F400001F04040000000C0C81DE0A32C7B2181408A4032462440083F8A0612A3868983C36EC9A0D26A2E4B19B84302A64C011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-5-fluoranyl-3-oxidanidyl-1,3-benzothiazol-3-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12FNO3S/c1-19-12-5-3-9(7-13(12)20-2)15-17(18)11-8-10(16)4-6-14(11)21-15/h3-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCOQLMMJOZBSNS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.05219258 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12FNO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=[N+](C3=C(S2)C=CC(=C3)F)[O-])OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=[N+](C3=C(S2)C=CC(=C3)F)[O-])OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.05219258 21 0 0 0 0 0 0 0 1 -1