69185488 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 39 40 41 42 43 44 45 16 16 9 8 7 6 6 6 6 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 1 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 8 16 16 17 27 10 14 16 18 7 8 28 29 9 11 30 31 10 32 12 13 33 13 34 37 15 35 36 19 20 18 21 22 25 38 26 39 23 40 24 41 24 42 43 27 44 27 45 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 6.2619 4.6783 15.2619 10.7619 4.6783 7.7619 8.2619 6.7619 9.2619 9.7619 7.7619 9.2619 8.2619 11.2619 12.2619 5.2619 3.732 3.732 12.7619 12.7619 2.866 2.866 2 2 13.7619 13.7619 14.2619 8.3445 7.6542 6.1793 6.8695 9.5719 7.1419 9.5719 10.6793 11.3695 7.9519 12.4519 12.4519 2.866 2.866 1.4631 1.4631 14.0719 14.0719 1.6651 2.4698 -1.799 -0.933 0.8603 0.799 -0.067 0.799 -0.067 -0.933 -0.933 -1.799 -1.799 -1.799 -1.799 1.6651 2.1651 1.1651 -0.933 -2.6651 2.6651 0.6651 2.1651 1.1651 -0.933 -2.6651 -1.799 1.0111 1.4096 0.587 0.1885 0.4699 -0.933 -2.336 -2.0111 -2.4096 -2.336 -0.3961 -3.202 3.2851 0.0451 2.4751 0.8551 -0.3961 -3.202 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 9 10 11 12 15 15 17 17 18 19 20 21 22 23 25 26 16 17 16 18 9 11 10 12 13 13 19 20 18 21 22 25 26 23 24 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A21006000000000000000000000000001600000003060C000000000005801F400001F04000000000C0CA5DE0AB0C7B2081408A4032462440083F9A0612A3848983C366C980C26A2E4B19B863828E4C01148E80790C0B00E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylsulfanyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylthio]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylsulfanyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylsulfanyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylsulfanyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[3-(4-fluorobenzyl)oxyphenyl]ethylthio]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H18FNOS2/c23-18-10-8-17(9-11-18)15-25-19-5-3-4-16(14-19)12-13-26-22-24-20-6-1-2-7-21(20)27-22/h1-11,14H,12-13,15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPRTZSFUNAGNEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.08138471 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H18FNOS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)SCCC3=CC(=CC=C3)OCC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)SCCC3=CC(=CC=C3)OCC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.08138471 27 0 0 0 0 0 0 0 1 -1