54601949 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 53 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 24 24 25 26 26 27 27 27 28 28 29 13 15 30 55 31 56 30 31 9 10 11 12 13 14 16 32 33 17 34 35 18 19 15 24 21 27 36 37 26 30 38 39 31 40 41 22 42 23 43 22 23 25 25 44 45 46 28 47 48 29 49 50 51 52 29 53 54 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 21 13 44 25 48 20 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 54 55 56 6.0546 3.2152 12.2988 12.2988 10.7988 10.7988 9.2988 3.2152 9.7988 9.7988 8.2988 2.269 3.7988 3.5259 2.269 10.7988 10.7988 7.7988 7.7988 6.2988 4.7988 6.7988 6.7988 1.403 5.2988 1.403 2.858 0.5369 0.5369 11.2988 11.2988 9.2162 9.9065 9.9065 9.2162 4.0728 3.9084 11.3814 10.6912 10.6912 11.3814 8.1088 8.1088 5.1088 6.4888 6.4888 1.403 4.9888 1.403 3.3195 2.444 2.3966 0 0 12.6088 12.6088 0 5.1575 3.3642 6.8283 2.4982 7.6943 5.0962 6.767 4.2302 5.9622 5.0962 6.4622 5.9622 7.7175 5.4622 4.2302 5.9622 4.2302 5.9622 5.0962 5.9622 4.2302 5.9622 6.9622 5.0962 4.9622 8.4618 6.4622 5.4622 3.3642 6.8283 4.0182 3.6196 6.5728 6.1743 7.4255 8.2054 4.4422 4.8408 5.3517 5.7502 3.6933 6.4992 6.4992 3.6933 6.4992 7.5822 4.5593 4.3422 8.8759 8.9233 8.0477 6.7722 5.1523 2.8272 7.3652 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 11 11 12 12 15 18 19 20 20 24 26 28 13 15 12 13 18 19 15 24 26 22 23 22 23 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040020000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820AAE09191846008628000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[<I>N</I>-(2-carboxyethyl)-4-[(<I>E</I>)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O4S.HI/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29;/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MQYVTSDCNWFPDQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.05798 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25IN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.05798 31 0 0 0 1 1 0 0 2 -1