24747539 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 57 58 59 60 61 62 63 16 9 9 9 8 8 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 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 1 1 1 1 1 1 1 1 2 3 4 7 7 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 5 6 9 13 28 28 28 25 60 25 10 12 11 15 32 13 17 14 33 34 19 16 35 36 25 37 38 18 39 40 21 41 20 42 43 23 44 22 45 46 23 28 24 47 48 49 26 50 51 27 52 53 29 54 55 30 56 57 31 58 59 61 62 63 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 10 9 15 11 32 2 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 57 58 59 60 61 62 63 6.4103 2 2.366 3.366 7.2204 6.103 6.3638 5.0746 6.9939 6.4103 5.4641 7.9939 5.4641 8.4939 6.721 9.4939 4.5981 9.9939 4.5981 10.9939 3.732 11.4939 3.732 12.4939 6.0531 12.9939 13.9939 2.866 14.4939 15.4939 15.9939 7.0228 7.8863 8.5765 8.6016 7.9113 7.2679 7.1035 10.0765 9.3863 4.5981 9.4113 10.1016 4.5981 11.5765 10.8863 10.9113 11.6016 3.1951 13.0765 12.3863 12.4113 13.1016 14.5765 13.8863 13.9113 14.6016 16.0765 15.3863 6.9705 15.457 16.3039 16.5309 -0.8616 1.4431 0.0771 1.8091 -1.448 -1.8132 3.3932 2.2364 -0.0569 0.7478 0.4431 -0.0569 -0.5569 0.8091 1.6983 0.8091 0.9431 -0.0569 -1.0569 -0.0569 0.4431 -0.9229 -0.5569 -0.9229 2.4426 -1.789 -1.789 0.9431 -2.655 -2.655 -3.521 0.844 -0.6675 -0.269 1.4197 1.0212 1.4063 2.1862 1.0212 1.4197 1.5631 -0.269 -0.6675 -1.6769 0.1551 0.5537 -1.135 -1.5335 -0.8669 -0.7109 -0.3124 -2.001 -2.3996 -1.5769 -1.1784 -2.867 -3.2656 -2.4429 -2.0444 3.521 -3.831 -4.058 -3.211 6 8 8 8 8 8 8 10 11 11 13 17 19 21 15 13 17 19 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3980400000000000000000000000000160000000300000000000000058010000001F04004800000C28C1D814320982000202880220D20870C2001020000008881908048808203A80911184600866800088880798C8E08E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3<I>S</I>)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3<I>H</I>-1,2-benzothiazol-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3S)-2-dodecyl-1,1-bis(oxidanylidene)-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3S)-1,1-diketo-2-lauryl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H32F3NO4S/c1-2-3-4-5-6-7-8-9-10-11-14-26-19(16-21(27)28)18-15-17(22(23,24)25)12-13-20(18)31(26,29)30/h12-13,15,19H,2-11,14,16H2,1H3,(H,27,28)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VIDDYFSFWDYDCF-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.20041416 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H32F3NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.20041416 31 1 1 0 0 0 0 0 1 -1