56339198 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 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 2 2 3 3 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 23 24 25 25 26 27 27 27 29 29 29 30 30 30 12 15 22 27 19 48 19 28 12 16 28 29 51 9 10 31 32 11 33 34 12 13 19 35 36 14 37 17 18 16 20 21 23 38 24 39 25 40 26 41 23 24 42 43 26 44 45 28 46 47 30 49 50 52 53 54 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 8 12 13 37 14 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 4.6783 4.7619 9.7619 9.7619 3.7619 4.6783 5.2619 6.7619 7.7619 6.2619 8.2619 5.2619 6.7619 6.2619 3.732 3.732 5.2619 6.7619 9.2619 2.866 2.866 5.2619 4.7619 6.2619 2 2 5.2619 4.7619 4.7619 5.2619 6.8695 6.1793 7.6542 8.3445 8.3695 7.6793 7.3819 4.9519 7.3819 2.866 2.866 4.1419 6.5719 1.4631 1.4631 5.7368 5.7368 10.3819 4.2869 4.2869 5.8819 4.7249 5.5719 5.7988 3.8358 -1.299 5.6292 3.8971 -3.0311 2.2264 -3.8971 3.8971 3.8971 3.0311 4.7631 3.0311 2.1651 1.299 3.5311 2.5311 1.299 0.433 4.7631 4.0311 2.0311 -0.433 0.433 -0.433 3.5311 2.5311 -2.1651 -3.0311 -4.7631 -5.6292 4.5077 4.1092 3.2865 3.6851 5.3737 4.9752 2.1651 1.836 0.433 4.6511 1.4111 0.433 -0.9699 3.8411 2.2211 -2.5636 -1.7665 5.6292 -4.3646 -5.1617 -3.8971 -5.9392 -6.1661 -5.3192 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 14 14 15 15 16 17 18 20 21 22 22 25 12 15 12 16 17 18 16 20 21 23 24 25 26 23 24 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 604 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 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 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100800000C0CE1DE0632CFB2C81608AC0325F25C0283F8A0612A384898BD7E6C980E26B2E4B19F877828E4D611F8E80798C8000E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-5-(1,3-benzothiazol-2-yl)-6-[4-[2-(ethylamino)-2-oxo-ethoxy]phenyl]hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-5-(1,3-benzothiazol-2-yl)-6-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-5-(1,3-benzothiazol-2-yl)-6-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]hex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-5-(1,3-benzothiazol-2-yl)-6-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]hex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-5-(1,3-benzothiazol-2-yl)-6-[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]phenyl]hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-5-(1,3-benzothiazol-2-yl)-6-[4-[2-(ethylamino)-2-keto-ethoxy]phenyl]hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O4S/c1-2-24-21(26)15-29-18-12-10-16(11-13-18)14-17(6-5-9-22(27)28)23-25-19-7-3-4-8-20(19)30-23/h3-4,7-8,10-14H,2,5-6,9,15H2,1H3,(H,24,26)(H,27,28)/b17-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHJFEMWIKAHWGB-VKAVYKQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.14567842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=CC=C(C=C1)C=C(CCCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=CC=C(C=C1)/C=C(/CCCC(=O)O)\C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.14567842 30 0 0 0 1 1 0 0 1 -1