55462691 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 16 8 8 8 7 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 27 28 28 12 14 10 13 8 39 16 27 7 9 11 12 15 8 29 30 10 31 12 32 33 34 35 36 37 38 16 18 15 21 22 19 19 20 23 20 40 41 42 24 43 25 44 26 45 46 25 47 48 28 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 8 3 7 10 31 3 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 4.6783 9.7619 7.7619 10.7619 6.7619 4.6783 7.7619 8.2619 6.2619 9.2619 6.2619 5.2619 10.7619 3.732 3.732 11.2619 12.7619 11.2619 12.2619 12.2619 2.866 2.866 13.7619 2 2 14.2619 11.2619 15.2619 8.3445 7.6542 8.5719 6.8445 6.1542 9.8445 9.1542 5.7249 5.9519 6.7988 8.0719 10.9519 12.5719 12.5719 2.866 2.866 14.3445 13.6542 1.4631 1.4631 13.9519 11.7988 11.5719 10.7249 15.5719 15.5719 2.0368 -1.366 -1.366 0.366 0.366 0.4273 0.366 -0.5 1.232 -0.5 -0.5 1.232 -1.366 1.732 0.7321 -0.5 -1.366 -2.232 -0.5 -2.232 2.232 0.2321 -1.366 1.732 0.7321 -2.232 1.232 -2.232 0.5781 0.9766 -1.0369 1.4441 1.8426 -0.2879 0.1106 -0.19 -1.0369 -0.81 -1.903 -2.769 0.0369 -2.769 2.8521 -0.3879 -1.154 -0.7554 2.042 0.4221 -2.769 0.9221 1.769 1.542 -2.769 -1.6951 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 13 13 14 14 15 16 17 17 18 21 22 24 12 14 12 15 3 16 18 15 21 22 19 19 20 20 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C1CE1DE0632C7B3081608A4032462440083F8A0612A3848983C3EEC980F76A2E4B19B96382AE6C011FBE80790C0B00E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-allyl-2-methoxy-phenoxy)-3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enylphenoxy)-2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-(2-methoxy-4-prop-2-enyl-phenoxy)propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-allyl-2-methoxy-phenoxy)-3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2O3S/c1-4-7-16-10-11-19(20(12-16)26-3)27-15-17(25)13-24(2)14-22-23-18-8-5-6-9-21(18)28-22/h4-6,8-12,17,25H,1,7,13-15H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LASKSCOFILLVSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.16641387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=NC2=CC=CC=C2S1)CC(COC3=C(C=C(C=C3)CC=C)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=NC2=CC=CC=C2S1)CC(COC3=C(C=C(C=C3)CC=C)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.16641387 28 1 0 1 0 0 0 0 1 -1