55781011 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 8 8 8 8 7 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 16 16 16 17 17 18 19 20 22 22 23 24 24 25 25 26 26 26 27 27 28 29 29 29 30 30 30 17 20 12 16 13 29 19 21 10 19 36 21 26 45 18 20 10 11 14 31 32 13 33 13 15 15 34 35 21 37 38 18 24 25 22 23 23 39 40 27 41 28 42 30 43 44 28 46 47 48 49 50 51 52 53 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 22 19 39 23 40 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 4.6783 11.2619 12.2619 8.2619 12.2619 8.2619 10.7619 4.6783 9.7619 9.2619 10.7619 10.7619 11.2619 9.2619 9.7619 10.7619 3.732 3.732 7.7619 5.2619 11.2619 6.7619 6.2619 2.866 2.866 11.2619 2 2 12.7619 10.7619 9.8445 9.1542 11.0719 8.6419 9.4519 7.9519 10.2869 10.2869 6.4519 6.5719 2.866 2.866 11.7368 11.7368 10.1419 1.4631 1.4631 13.2988 13.0719 12.2249 10.2249 10.4519 11.2988 5.0679 -0.933 0.799 4.2631 -2.6651 2.5311 -3.5311 3.4584 1.6651 2.5311 1.6651 -0.067 0.799 0.799 -0.067 -1.799 4.7631 3.7631 3.3971 4.2631 -2.6651 3.3971 4.2631 5.2631 3.2631 -4.3971 4.7631 3.7631 1.6651 -5.2631 2.7431 3.1417 2.202 0.799 -0.6039 1.9942 -1.4005 -2.1976 2.8602 4.8001 5.8831 2.6431 -4.7956 -3.9986 -3.5311 5.0731 3.4531 1.3551 2.202 1.9751 -4.9531 -5.8001 -5.5731 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 11 12 12 14 17 17 18 24 25 27 17 20 18 20 11 14 13 13 15 15 18 24 25 27 28 28 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 603 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0612A384898BC7EECD80F26A2E4B19F87382AE4D611FAE987B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]methyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(1,3-benzothiazol-2-yl)-<I>N</I>-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]methyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-benzyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S/c1-3-23-21(27)14-29-17-9-8-15(12-18(17)28-2)13-24-20(26)10-11-22-25-16-6-4-5-7-19(16)30-22/h4-12H,3,13-14H2,1-2H3,(H,23,27)(H,24,26)/b11-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSVRVNAHNOGHOU-ZHACJKMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)C=CC2=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)CNC(=O)/C=C/C2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 30 0 0 0 1 1 0 0 1 -1