54273315 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 17 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 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 6 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 28 29 30 31 31 32 32 33 29 11 15 19 59 19 7 8 9 10 11 14 13 19 34 12 35 36 16 17 15 24 22 26 27 37 38 39 28 40 41 25 20 42 21 43 20 21 23 44 45 23 46 48 29 47 30 49 31 50 32 51 52 53 54 30 55 33 56 33 57 58 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 7 5 13 19 34 3 1 22 11 46 23 18 48 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 2 5.5443 12.1279 10.6279 11.6279 5.5443 12.1279 12.1279 10.6279 4.5981 6.1279 13.1279 13.1279 5.855 4.5981 10.1279 10.1279 8.6279 11.6279 9.1279 9.1279 7.1279 7.6279 3.732 3.732 13.6279 13.6279 6.8335 2.866 2.866 14.6279 14.6279 15.1279 12.4379 12.2356 11.5453 13.1279 13.7479 13.1279 5.8344 5.2411 10.4379 10.4379 8.8179 8.8179 7.4379 3.732 7.3179 3.732 13.3179 13.3179 6.9613 7.4401 6.7056 2.3291 14.9379 14.9379 15.7479 11.8179 2.0198 0.2151 -2.4443 -1.5783 0.1538 1.8245 -0.7123 1.0198 0.1538 1.5198 1.0198 1.0198 -0.7123 2.775 0.5198 -0.7123 1.0198 0.1538 -1.5783 -0.7123 1.0198 1.0198 0.1538 2.0198 0.0198 1.8858 0.1538 2.9812 1.5198 0.5198 1.8858 0.1538 1.0198 -0.1753 1.6304 1.2318 -1.3323 -0.7123 -0.0923 3.3947 2.8624 -1.2492 1.5567 -1.2492 1.5567 1.5567 2.6398 -0.3832 -0.6002 2.4227 -0.3832 2.3746 3.1091 3.5879 0.2098 2.4227 -0.3832 1.0198 -2.9812 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 2 2 6 6 7 9 9 10 10 12 12 15 16 17 18 18 22 24 25 26 27 29 31 32 11 15 10 11 13 16 17 15 24 26 27 25 20 21 20 21 23 29 30 31 32 30 33 33 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06000800000C2AC1DE2432C9B30C1208AC0324F24C0083F0A0610F3848D83DB866980A20A2E193B1846008608000F8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid 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-(phenylmethyl)anilino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[<I>N</I>-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[2-(5-chloranyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(phenylmethyl)amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H25ClN2O2S/c1-3-29-24-17-22(28)12-15-25(24)33-26(29)16-11-20-9-13-23(14-10-20)30(19(2)27(31)32)18-21-7-5-4-6-8-21/h4-17,19H,3,18H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MGKSXAHPNHOKRZ-UHFFFAOYSA-O 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 2021.05.07 477.1403519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26ClN2O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.0 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(CC4=CC=CC=C4)C(C)C(=O)O 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(CC4=CC=CC=C4)C(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1403519 33 1 0 1 1 0 1 0 1 -1