54331059 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 16 16 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 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 3 -1 6 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 21 21 22 22 23 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 34 34 35 19 23 20 24 33 33 19 21 25 20 22 26 8 9 10 36 11 37 38 12 39 40 15 16 13 41 42 14 43 44 15 17 16 18 45 46 19 47 20 48 23 27 24 29 28 30 33 49 50 51 52 53 31 54 32 55 34 56 35 57 32 58 59 35 60 61 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 7 8 9 10 36 3 1 14 12 16 18 20 48 3 1 17 13 47 19 1 5 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 55 56 57 58 59 60 61 4.9718 12.9772 2.8041 2.266 4.1671 12.1779 8.539 7.673 9.4329 8.539 6.8069 10.339 6.8069 10.339 7.673 9.4329 5.9409 11.2031 5.0749 12.071 3.5 13.1505 4 13.6472 3.9609 11.4362 2.5 3.5 13.6538 14.6472 2 2.5 3.0104 14.6538 15.1505 8.5342 8.0715 7.2744 9.8265 9.0283 6.5949 6.1963 10.9498 10.548 7.673 9.4258 5.9409 11.2007 4.0482 4.5805 11.852 10.9763 11.0203 2.19 3.81 13.3459 14.9551 1.38 2.19 14.9659 15.7705 1.2931 -0.1317 -2.3684 -0.722 -0.1007 1.2652 1.3044 1.8044 1.8391 0.3044 1.3044 1.3252 0.3044 0.2836 -0.1956 -0.2302 -0.1956 -0.2197 0.3044 0.2769 0.6363 1.4707 1.5023 0.6028 -1.0792 1.936 0.6363 2.3684 2.3348 0.5989 1.5023 2.3684 -1.3899 2.3309 1.463 1.9244 2.2794 2.2794 2.3181 2.3089 1.887 1.1968 1.2191 1.9089 -0.8156 -0.8502 -0.8156 -0.8397 -1.693 -1.0998 2.3958 2.3518 1.4761 0.0994 2.9053 2.8729 0.0608 1.5023 2.9053 2.8667 1.4606 8 8 8 8 3 1 1 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 14 17 21 21 22 22 23 24 27 28 29 30 31 34 20 24 20 22 8 18 19 23 27 24 29 28 30 31 32 34 35 32 35 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000600000000000000000000000000162C0000030608100000000005881F400001E04000000000D08C1D60432C9B30C1008AC0324F24C0083F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071080800E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylene]-1,3-benzothiazol-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4<I>a</I>,5,6-tetrahydro-3<I>H</I>-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylene]-1,3-benzothiazol-3-yl]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H26N2O2S2/c1-30-23-6-2-4-8-25(23)34-27(30)16-19-10-12-21-13-11-20(15-22(21)14-19)17-28-31(18-29(32)33)24-7-3-5-9-26(24)35-28/h2-9,14-17,21H,10-13,18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SYJNFRVMOVRJOG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.14357042 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H26N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=C(SC2=CC=CC=C21)C=C3CCC4CCC(=CC4=C3)C=C5N(C6=CC=CC=C6S5)CC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1=C(SC2=CC=CC=C21)C=C3CCC4CCC(=CC4=C3)C=C5N(C6=CC=CC=C6S5)CC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.14357042 35 1 0 1 2 0 2 0 1 -1