67828449 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 9 8 8 7 6 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 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 6 8 19 9 11 13 21 6 7 9 8 15 16 22 23 12 13 14 12 17 24 25 26 18 27 19 28 20 29 18 30 31 20 32 33 34 35 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 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 34 35 5.5443 2 7.6279 11.6279 5.5443 6.1279 4.5981 4.5981 7.1279 10.1279 8.6279 9.1279 10.6279 10.6279 3.732 3.732 9.1279 10.1279 2.866 2.866 12.1279 7.7105 7.0202 8.8179 10.0453 10.7356 11.2479 3.732 3.732 8.8179 10.4379 2.3291 11.591 12.4379 12.6648 0.4273 2.232 0.366 -1.366 2.0368 1.232 1.732 0.7321 1.232 -0.5 0.366 -0.5 -1.366 0.366 2.232 0.2321 1.232 1.232 1.732 0.7321 -2.232 1.4441 1.8426 -1.0369 -1.5781 -1.9766 0.366 2.8521 -0.3879 1.769 1.769 0.4221 -2.542 -2.769 -1.922 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 10 10 11 11 14 15 16 17 19 6 8 6 7 8 15 16 12 14 12 17 18 19 20 18 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 333 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A310040000000000000000000000000016000000030600000000000005801F400001F04000000000C0CA1DE0A32C7B2081408A4032462440483F8A0612A3848983C366C980E26A2E4B19B873828E4C011F8E807D0C0300E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-[[3-(methoxymethyl)phenoxy]methyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-[[3-(methoxymethyl)phenoxy]methyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-[[3-(methoxymethyl)phenoxy]methyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-[[3-(methoxymethyl)phenoxy]methyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoranyl-2-[[3-(methoxymethyl)phenoxy]methyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-[[3-(methoxymethyl)phenoxy]methyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14FNO2S/c1-19-9-11-3-2-4-13(7-11)20-10-16-18-14-8-12(17)5-6-15(14)21-16/h2-8H,9-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZEHMJXQUXZIKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.07292802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14FNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1=CC(=CC=C1)OCC2=NC3=C(S2)C=CC(=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1=CC(=CC=C1)OCC2=NC3=C(S2)C=CC(=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.07292802 21 0 0 0 0 0 0 0 1 -1