4801872 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 16 8 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 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 4 5 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 15 16 16 17 18 19 19 20 21 21 22 22 23 23 23 24 24 25 28 28 28 29 29 29 30 30 30 11 14 18 23 17 29 26 52 26 27 11 15 27 28 45 11 12 13 12 16 19 31 26 32 33 15 21 22 17 34 18 20 20 35 36 24 37 25 38 27 39 40 25 41 42 30 43 44 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 11 13 12 10 31 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 4.6783 10.7619 9.7619 6.7619 5.2619 12.7619 4.6783 12.7619 6.2619 7.7619 5.2619 6.7619 6.7619 3.732 3.732 8.2619 9.2619 9.7619 8.2619 9.2619 2.866 2.866 11.2619 2 2 6.2619 12.2619 13.7619 10.7619 14.2619 6.4519 7.2368 7.2368 7.9519 7.9519 9.5719 2.866 2.866 10.6793 11.3695 1.4631 1.4631 14.3445 13.6542 12.4519 10.7619 11.3819 10.7619 13.7249 14.5719 14.7988 6.4519 0.9693 -0.7015 1.0306 2.7626 1.8966 -0.7015 -0.6402 -2.4335 0.1645 -0.7015 0.1645 -0.7015 1.0306 0.6645 -0.3355 0.1645 0.1645 -0.7015 -1.5675 -1.5675 1.1645 -0.8355 -1.5675 0.6645 -0.3355 1.8966 -1.5675 -2.4335 1.0306 -3.2996 -1.2384 0.632 1.4291 0.7015 -2.1044 -2.1044 1.7845 -1.4555 -1.7796 -2.1781 0.9745 -0.6455 -2.2215 -1.823 -2.9705 0.4106 1.0306 1.6506 -3.6096 -3.8365 -2.9896 3.2996 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 10 10 14 14 15 16 17 18 19 21 22 24 11 14 11 15 12 16 19 15 21 22 17 18 20 20 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 629 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100800000C0CE1DE0632CFB2C81608AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87782AE4D611FAE807B4C0100E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O5S/c1-3-23-20(25)13-29-17-9-8-14(11-18(17)28-2)10-15(12-21(26)27)22-24-16-6-4-5-7-19(16)30-22/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZEVNEHBSEBQQEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.12494298 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.12494298 30 0 0 0 1 0 1 0 1 -1