54448535 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 64 17 16 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 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 8 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 21 21 22 23 24 24 25 26 26 28 28 28 29 30 31 31 31 32 32 32 33 33 33 34 34 34 29 13 16 20 31 27 32 20 27 9 10 11 12 13 14 15 20 35 17 18 27 36 37 16 24 21 28 38 39 40 41 42 26 22 43 23 44 22 23 25 25 45 46 47 29 48 49 30 50 51 52 53 30 54 33 55 56 34 57 58 59 60 61 62 63 64 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 15 20 35 3 1 21 13 45 25 19 49 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 62 63 64 2 5.5443 13.6279 12.1279 13.6279 10.6279 11.6279 5.5443 12.1279 10.6279 12.1279 4.5981 6.1279 5.855 11.6279 4.5981 10.1279 10.1279 8.6279 13.1279 7.1279 9.1279 9.1279 3.732 7.6279 3.732 11.6279 6.8335 2.866 2.866 14.6279 11.6279 15.1279 12.1279 12.4379 12.6029 12.6029 5.8344 5.2411 11.091 11.3179 12.1648 10.4379 10.4379 7.4379 8.8179 8.8179 3.732 7.3179 3.732 6.9613 7.4401 6.7056 2.3291 15.2105 14.5202 11.153 11.153 14.591 15.4379 15.6648 12.6648 12.4379 11.591 1 -0.8047 -2.5981 1.732 -0.866 0.866 -0.866 0.8047 -1.732 -0.866 -0 0.5 -0 1.7552 -2.5981 -0.5 -0 -1.732 -0.866 -1.732 -0 -0 -1.732 1 -0.866 -1 0.866 1.9615 0.5 -0.5 -2.5981 2.5981 -3.4641 3.4641 -1.1951 -0.3985 0.3985 2.3749 1.8426 -2.2881 -3.135 -2.9081 0.5369 -2.269 0.5369 0.5369 -2.269 1.62 -1.403 -1.62 1.3548 2.0893 2.5682 -0.81 -2.386 -1.9875 2.9966 2.1996 -3.7741 -4.001 -3.1541 3.1541 4.001 3.7741 8 8 8 8 3 8 8 8 8 8 8 8 8 8 1 8 8 8 2 2 8 8 9 10 10 12 12 16 17 18 19 19 21 24 26 29 13 16 12 13 15 17 18 16 24 26 22 23 22 23 25 29 30 30 1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380044000000000000000000000000016000000030600000000000005801F400001E06000000000C2AE1DE2632C9B30C1408AC0324F24C0083F0A0610F3848D83DB866980A20A2E193B1872008608000F8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N-(2-ethoxy-2-oxo-ethyl)anilino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-(2-ethoxy-2-oxoethyl)anilino]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-<I>N</I>-(2-ethoxy-2-oxoethyl)anilino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-(2-ethoxy-2-oxoethyl)anilino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[4-[2-(5-chloranyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(2-ethoxy-2-oxidanylidene-ethyl)amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N-(2-ethoxy-2-keto-ethyl)anilino]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30ClN2O4S/c1-5-28-22-16-20(27)11-14-23(22)34-24(28)15-10-19-8-12-21(13-9-19)29(17-25(30)32-6-2)18(4)26(31)33-7-3/h8-16,18H,5-7,17H2,1-4H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHZNCXYURJILJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.1614813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30ClN2O4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(CC(=O)OCC)C(C)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(CC(=O)OCC)C(C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.1614813 34 1 0 1 1 0 1 0 1 -1