55781076 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 16 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 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 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 21 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 31 31 31 32 32 32 33 33 33 16 18 19 21 15 25 14 32 20 30 11 20 38 19 22 30 31 50 11 12 13 34 35 14 36 17 37 15 17 19 23 39 20 24 22 26 27 24 40 41 30 42 43 28 44 29 45 29 46 47 33 48 49 51 52 53 54 55 56 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 6.8497 4.6783 13.9865 12.3684 8.5052 15.8136 9.5233 4.6783 16.5181 11.2458 10.3323 11.3504 12.0549 12.2639 13.0729 6.2619 12.9684 7.8007 5.2619 8.6097 3.732 3.732 6.8497 7.8007 14.7955 2.866 2.866 2 2 15.709 17.4316 11.5594 18.2406 10.679 9.8863 10.8488 11.9901 9.5881 13.47 6.6581 8.3023 15.1422 14.3495 2.866 2.866 1.4631 1.4631 17.0849 17.8776 16.4533 11.195 11.0578 11.9239 18.6051 18.7422 17.8762 0.8286 0.8243 -0.3385 -1.5141 2.1019 -1.152 0.7006 -0.7852 0.4303 0.8817 1.2884 -0.1128 1.4695 -0.5196 0.0682 0.0196 1.0627 0.5196 0.0196 1.1074 0.5196 -0.4804 -0.7894 -0.4804 0.2493 1.0196 -0.9804 0.5196 -0.4804 -0.1575 0.0236 -2.1019 0.6113 1.8024 1.7191 -0.4773 2.0861 0.084 1.4272 -1.3791 -0.8448 0.7633 0.6799 1.6396 -1.6004 0.8296 -0.7904 -0.4904 -0.4071 1.0469 -1.6003 -2.4663 -2.6035 0.1098 0.9758 1.1129 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 8 8 10 10 12 13 14 15 16 18 21 21 22 23 26 27 28 16 18 19 21 19 22 12 13 14 17 15 17 23 24 22 26 27 24 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 670 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 00000371E07B380060000000000000000000000000016240000030600000000000005801FC00001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0652A384898BD7EECD80F26B2E4B59F87392AE4D611FAE987B8D8120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]methyl]thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-<I>N</I>-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]methyl]thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-benzyl]thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23N3O4S2/c1-3-25-22(28)14-31-17-9-8-15(12-18(17)30-2)13-26-23(29)20-10-11-21(32-20)24-27-16-6-4-5-7-19(16)33-24/h4-12H,3,13-14H2,1-2H3,(H,25,28)(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWHHKZGWKXDONS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.11299857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.11299857 33 0 0 0 0 0 0 0 1 -1