59950499 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 7 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 29 29 30 30 31 31 32 32 33 11 12 13 14 27 53 27 28 28 9 12 15 10 14 16 11 17 13 18 19 21 20 23 27 34 35 28 36 37 22 38 25 39 24 40 26 41 29 42 24 43 30 44 45 26 46 47 31 48 32 49 33 50 33 51 52 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 14 2 8 23 30 44 1 1 21 12 42 29 48 31 2 1 30 23 49 32 51 33 2 1 31 29 50 33 52 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 4.6783 10.8568 4.6318 3.3426 14.5648 14.2076 4.6783 12.2506 3.732 12.4598 3.732 5.2619 11.5938 11.2619 4.9889 12.9184 2.866 13.3258 2.866 11.5938 6.2619 2 10.7619 2 13.3258 12.4598 4.3211 13.897 6.7619 9.7619 7.7619 9.2619 8.2619 5.5359 5.3715 13.1497 12.3921 2.866 13.8628 2.866 11.0568 6.5719 1.4631 11.0719 1.4631 13.8628 12.4598 6.4519 9.4519 8.0719 9.5719 7.9519 4.2177 0.509 -3.0582 4.7638 3.607 -0.9711 -2.6659 2.1184 -2.2534 1.8137 -3.2253 0.8137 1.3137 -3.7253 -2.1504 3.069 -1.5091 2.3137 -3.7253 0.3137 -4.7253 1.3137 1.8137 -1.2844 0.8137 -4.7253 -5.2253 3.8133 -1.7154 0.4477 -1.2844 0.4477 -0.4183 -0.4183 2.7769 3.5569 -0.9339 -1.1815 2.9337 -3.4153 -0.3063 -5.0353 1.8506 2.1237 -0.7474 0.5037 -5.0353 -5.8453 -0.0892 -1.8213 0.9846 0.1186 -0.9553 5.2253 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 10 11 13 17 18 19 20 22 25 11 12 9 12 11 17 13 18 19 20 22 25 24 26 24 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 835 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800600000000000000000000000000162C0000030600000000000005801F400001E04000800000808C1D60430C9B30C1208AC0124F24C0083F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>Z</I>)-2-[(2<I>E</I>,4<I>E</I>,6<I>E</I>)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2Z)-2-[(2E,4E,6E)-7-[3-(2-hydroxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H20N2O4S2/c28-24(29)16-26-18-10-6-8-12-20(18)32-22(26)14-4-2-1-3-5-15-23-27(17-25(30)31)19-11-7-9-13-21(19)33-23/h1-15H,16-17H2,(H-,28,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOWYTUPJSPWWTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.08644947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N(C(=CC=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O)S2)CC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N(/C(=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC(=O)O)/S2)CC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.08644947 33 0 0 0 4 4 0 0 1 -1