53359 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 9 9 8 8 8 7 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 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 21 21 21 22 22 22 24 24 24 17 20 20 20 14 24 23 38 23 17 21 22 10 11 13 12 15 16 17 14 20 18 25 18 19 26 19 27 28 29 23 30 31 32 33 34 35 36 37 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 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 5.4747 4.5981 3.5981 5.5981 2.866 8.0437 8.927 7.2067 5.4641 5.4641 6.358 4.5981 4.5981 3.732 6.358 7.2641 6.3465 3.732 7.2641 4.5981 7.1951 8.0784 8.0553 2 4.5981 6.3509 7.7998 3.1951 7.7998 6.9763 6.5858 7.7746 8.6189 8.3822 2.31 1.4631 1.69 8.577 1.3392 -4.1853 -3.1853 -3.1853 -2.1853 3.8691 2.3792 1.3593 -0.6853 -1.6853 -0.1506 -2.1853 -0.1853 -1.6853 -2.22 -0.6645 0.8493 -0.6853 -1.7061 -3.1853 2.3592 0.8693 2.8692 -1.6853 0.4347 -2.8399 -0.3524 -0.3753 -2.0182 2.9393 2.2445 0.3288 0.5655 1.4098 -1.1484 -1.3753 -2.2222 4.1853 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 12 13 14 15 16 10 11 13 12 15 16 14 18 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 486 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3180400000000000000000000000000000000000306000000000000000C15000001F04000800000C04C1D816320EC30006008C0220D208008208002020080888008E0C880E262284B13B84302864C01198A80790C0F00EA0000300001800004000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]-sulfanylidenemethyl]-methylamino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbothioyl-methyl-amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LUBHDINQXIHVLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.06464897 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14F3NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.06464897 24 0 0 0 0 0 0 0 1 -1