60410896 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 16 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 14 14 14 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29 10 22 15 16 13 19 28 20 29 9 13 38 12 15 9 10 30 31 32 33 34 35 12 13 36 37 16 15 17 18 39 19 40 21 41 20 21 42 23 24 25 43 26 44 27 45 27 46 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 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 2.9672 5.4071 4.9116 2.866 4.5981 3.3292 3.7891 3.1482 3.736 3.5549 3.5103 4.0981 3.917 4.5981 4.5981 5.0981 3.732 5.4641 3.732 4.5981 5.4641 3.3739 4.3684 2.7861 4.7751 3.1928 4.1874 2 5.4641 2.6342 2.7175 4.25 4.1667 4.0689 3.9856 2.9963 3.0796 2.7126 5.4625 3.1951 6.001 6.001 4.7328 2.1695 5.3917 2.8284 4.4395 2.31 1.4631 1.69 5.1541 6.001 5.7741 4.6374 -2.2903 0.4878 -5.8781 -6.8781 1.1923 -2.2903 2.9149 2.1059 3.8284 -0.5302 -1.3392 0.3833 -3.8781 -2.8781 -1.3392 -4.3781 -4.3781 -5.3781 -5.8781 -5.3781 5.551 5.6555 6.36 6.5691 7.2736 7.3781 -5.3781 -7.3781 3.2616 2.4689 1.7592 2.5519 3.4817 4.2744 -0.1835 -0.9762 1.1275 -0.8377 -4.0681 -4.0681 -5.6881 5.1539 6.2952 6.6339 7.7752 7.9445 -4.8412 -5.0681 -5.915 -7.915 -7.6881 -6.8412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 12 14 14 17 18 19 20 22 22 23 24 25 26 15 16 12 15 16 17 18 19 21 20 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300060000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888BD3EAC980D26BAA4F51B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-(3-phenylsulfanylpropyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[3-(phenylthio)propyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-(3-phenylsulfanylpropyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-phenylsulfanylpropyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-phenylsulfanylpropyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[3-(phenylthio)propyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O3S2/c1-26-19-10-9-16(13-20(19)27-2)22-24-17(15-29-22)14-21(25)23-11-6-12-28-18-7-4-3-5-8-18/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FXBOLRCISQVMFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.12283498 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCCSC3=CC=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCCSC3=CC=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.12283498 29 0 0 0 0 0 0 0 1 -1