68442379 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 36 37 38 16 9 8 7 6 6 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 1 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 21 22 22 22 5 7 20 10 19 6 7 6 9 11 8 13 14 10 23 12 12 24 25 16 26 17 27 16 17 18 28 29 30 31 32 20 33 34 21 22 35 36 37 38 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 20 2 19 21 35 22 2 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 36 37 38 8.6793 3.403 5.135 8.6793 7.7331 7.7331 9.2629 10.2629 6.8671 6.001 6.8671 6.001 10.7629 10.7629 12.2629 11.7629 11.7629 13.2629 4.269 3.403 2.5369 2.5369 6.8671 6.8671 5.4641 10.4529 10.4529 12.0729 12.0729 13.2629 13.8829 13.2629 3.8705 4.6675 2 1.9169 2.5369 3.1569 0.3047 1.5 0.5 -1.3047 0 -1 -0.5 -0.5 0.5 0 -1.5 -1 0.366 -1.366 -0.5 0.366 -1.366 -0.5 -0 0.5 -0 -1 1.12 -2.12 -1.31 0.903 -1.903 0.903 -1.903 -1.12 -0.5 0.12 -0.4749 -0.4749 0.31 -1 -1.62 -1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 8 8 9 10 11 13 14 15 15 5 7 6 7 6 9 11 13 14 10 12 12 16 17 16 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 395 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A210040000000000000000000000000016000000030600000000000005801F400001F04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0000E40400004000001008080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-fluorobut-2-enoxy]-2-(p-tolyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-fluorobut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(<I>E</I>)-2-fluorobut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-fluorobut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-fluoranylbut-2-enoxy]-2-(4-methylphenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-fluorobut-2-enoxy]-2-(p-tolyl)-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16FNOS/c1-3-14(19)11-21-15-8-9-16-17(10-15)22-18(20-16)13-6-4-12(2)5-7-13/h3-10H,11H2,1-2H3/b14-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VOIPTXNGADYMFK-LZWSPWQCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.09366347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16FNOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C(COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C(\COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C)/F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.09366347 22 0 0 0 1 1 0 0 1 -1