70188070 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 46 47 48 49 50 51 52 53 54 55 56 16 16 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 23 23 25 25 26 28 28 29 29 30 30 31 10 14 24 25 20 27 27 24 26 7 8 32 33 9 34 35 10 36 37 11 38 39 40 41 12 13 15 42 16 43 18 19 17 44 17 45 46 21 47 22 48 21 22 51 52 24 27 49 50 26 28 29 30 53 31 54 31 55 56 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 9.7619 4.6783 7.7619 6.2619 4.6783 12.2619 12.7619 11.2619 13.7619 10.7619 14.2619 13.7619 15.2619 9.2619 14.2619 15.7619 15.2619 8.2619 9.7619 8.2619 7.7619 9.2619 6.2619 5.2619 3.732 3.732 6.7619 2.866 2.866 2 2 12.8445 12.1542 12.1793 12.8695 10.6793 11.3695 14.3445 13.6542 11.3445 10.6542 13.1419 15.5719 13.9519 16.3819 15.5719 7.9519 10.3819 6.8445 6.1542 7.1419 9.5719 2.866 2.866 1.4631 1.4631 -0.5 4.6349 2.9641 2.0981 3.0254 -1.366 -2.232 -1.366 -2.232 -0.5 -3.0981 -3.9641 -3.0981 0.366 -4.8301 -3.9641 -4.8301 0.366 1.232 2.0981 1.232 2.0981 3.8301 3.8301 4.3301 3.3301 2.9641 4.8301 2.8301 4.3301 3.3301 -1.154 -0.7554 -2.4441 -2.8426 -1.5781 -1.9766 -2.02 -1.6215 -0.2879 0.1106 -3.9641 -2.5611 -5.3671 -3.9641 -5.3671 -0.1709 1.232 4.0422 4.4407 1.232 2.635 5.4501 2.2101 4.6401 3.0201 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 11 11 12 13 14 14 15 16 18 19 20 20 25 25 26 28 29 30 24 25 24 26 12 13 15 16 18 19 17 17 21 22 21 22 26 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C85DE00B0CFB2081408AC0324F24C0083F8A0612A3848983D366C980C26AAE4B19B863A28E6C011E8E80790C0C00E00800000000001000100000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)acetic acid [4-(5-phenylpentylthio)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)acetic acid [4-(5-phenylpentylthio)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25NO2S2/c28-26(19-25-27-23-12-6-7-13-24(23)31-25)29-21-14-16-22(17-15-21)30-18-8-2-5-11-20-9-3-1-4-10-20/h1,3-4,6-7,9-10,12-17H,2,5,8,11,18-19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMUMUIVUXKPVEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.13267139 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25NO2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCCCCSC2=CC=C(C=C2)OC(=O)CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCCCCSC2=CC=C(C=C2)OC(=O)CC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.13267139 31 0 0 0 0 0 0 0 1 -1