58470684 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 16 8 8 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 12 14 14 14 15 15 16 17 17 18 19 19 21 21 22 22 23 24 25 26 26 27 27 28 28 29 29 30 31 31 31 32 32 32 9 13 23 31 24 32 20 33 55 33 14 20 41 10 13 10 16 17 16 18 19 13 20 34 35 15 36 37 21 22 38 18 39 40 26 27 23 42 25 43 24 25 44 28 45 29 46 30 47 30 48 49 33 50 51 52 53 54 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7.2764 13.86 14.86 8.86 13.36 14.86 10.36 7.2764 6.3301 6.3301 4.5981 8.86 7.86 10.86 11.86 5.4641 5.4641 4.5981 3.732 9.36 12.36 12.36 13.36 13.86 13.36 2.866 3.732 2 2.866 2 13.36 15.36 13.86 9.4426 8.7523 10.2773 10.9676 5.4641 5.4641 4.0611 10.67 12.05 12.05 13.67 2.866 4.269 1.4631 2.866 1.4631 12.885 12.885 15.8969 15.67 14.823 13.67 2.8543 -1.4145 0.3175 0.3175 -4.0126 -3.1466 1.1835 1.2448 2.5496 1.5496 2.5496 2.0496 2.0496 0.3175 0.3175 3.0496 1.0496 1.5496 3.0496 1.1835 -0.5485 1.1835 -0.5485 0.3175 1.1835 2.5496 4.0496 3.0496 4.5496 4.0496 -2.2806 1.1835 -3.1466 2.2616 2.6601 0.1055 -0.2931 3.6696 0.4296 1.2396 1.7205 -1.0855 1.7205 1.7205 1.9296 4.3596 2.7396 5.1696 4.3596 -1.882 -2.6791 0.8735 1.7205 1.4935 -4.5496 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 10 11 11 15 15 17 19 19 21 22 23 24 26 27 28 29 9 13 10 13 10 16 17 16 18 21 22 18 26 27 23 25 24 25 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04100800000C0CE1DE0632CFB2C81608AC0325F25C0283F8A0612A384898BD7EEC980D26AAE4F19F86382AE4D611EBE807B0D0D20EA8000180000041005000030000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-5-[[[1-oxo-2-(6-phenyl-1,3-benzothiazol-2-yl)ethyl]amino]methyl]phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-5-[[2-(6-phenyl-1,3-benzothiazol-2-yl)ethanoylamino]methyl]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-methoxy-5-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H22N2O5S/c1-31-20-10-7-16(11-21(20)32-15-25(29)30)14-26-23(28)13-24-27-19-9-8-18(12-22(19)33-24)17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,26,28)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OPHKWEOISZOIQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.12494298 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H22N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CNC(=O)CC2=NC3=C(S2)C=C(C=C3)C4=CC=CC=C4)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CNC(=O)CC2=NC3=C(S2)C=C(C=C3)C4=CC=CC=C4)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.12494298 33 0 0 0 0 0 0 0 1 -1