24747525 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 16 9 9 9 8 8 8 7 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 2 3 4 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 5 6 8 12 24 24 24 20 9 11 10 13 28 12 16 14 29 30 17 20 31 32 15 33 34 18 35 36 19 37 21 38 22 39 40 21 24 25 41 23 42 43 26 44 45 46 47 48 27 49 50 51 52 53 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 13 10 28 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 6.4103 2 2.366 3.366 7.2204 6.103 5.0746 6.9939 6.4103 5.4641 7.9939 5.4641 6.721 8.4939 9.4939 4.5981 4.5981 9.9939 3.732 6.0531 3.732 10.9939 11.4939 2.866 6.3638 12.4939 12.9939 7.0228 7.8863 8.5765 7.2679 7.1035 8.6016 7.9113 10.0765 9.3863 4.5981 4.5981 9.4113 10.1016 3.1951 11.5765 10.8863 10.9113 11.6016 6.9531 6.5564 5.7745 13.0765 12.3863 12.457 13.3039 13.5309 -1.6516 0.6531 -0.7129 1.0192 -2.238 -2.6032 1.4465 -0.8469 -0.0421 -0.3469 -0.8469 -1.3469 0.9084 0.0191 0.0191 0.1531 -1.8469 -0.8469 -0.3469 1.6527 -1.3469 -0.8469 -1.7129 0.1531 2.6032 -1.7129 -2.5789 0.0541 -1.4575 -1.0589 0.6164 1.3963 0.6297 0.2312 0.2312 0.6297 0.7731 -2.4669 -1.0589 -1.4575 -1.6569 -0.6348 -0.2363 -1.925 -2.3235 2.4106 3.1925 2.7958 -1.5008 -1.1023 -2.8889 -3.1159 -2.2689 6 8 8 8 8 8 8 9 10 10 12 16 17 19 13 12 16 17 19 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3180400000000000000000000000000160000000300000000000000058010000001F04004000000C2CC1D8143201820000028802A0520070C2001020000008881908048808203A8091118420086080008888071888C08E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]-2-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3<I>S</I>)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3<I>H</I>-1,2-benzothiazol-3-yl]propan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-2-octyl-1,1-bis(oxidanylidene)-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-1,1-diketo-2-octyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H26F3NO3S/c1-3-4-5-6-7-8-11-23-17(12-14(2)24)16-13-15(19(20,21)22)9-10-18(16)27(23,25)26/h9-10,13,17H,3-8,11-12H2,1-2H3/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHADQTKDZDQGCY-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.15854935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H26F3NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.15854935 27 1 1 0 0 0 0 0 1 -1