60423857 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 16 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 24 24 9 17 12 18 14 21 15 22 19 9 10 19 20 33 9 11 13 12 17 14 25 26 27 16 28 15 16 29 30 19 31 32 23 34 35 36 37 38 39 40 41 24 42 43 44 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.4071 3.917 2.866 4.5981 4.7305 3.7891 3.1482 4.5981 4.5981 4.0981 3.732 3.5103 5.4641 3.732 4.5981 5.4641 5.0981 3.3292 3.736 3.5549 2 5.4641 2.9672 3.3739 3.1951 2.9963 3.0796 6.001 6.001 5.4625 2.8152 2.8986 2.5316 4.0689 3.9856 2.31 1.4631 1.69 5.1541 6.001 5.7741 2.3505 3.9905 3.0094 -1.3768 1.2969 -4.9646 -5.9646 3.1239 -1.3768 3.8284 -2.9646 -1.9646 -0.4257 -3.4646 0.3833 -3.4646 -4.4646 -4.9646 -4.4646 -0.4257 2.1059 3.0194 4.742 -4.4646 -6.4646 5.551 6.4646 -3.1546 0.73 -0.0627 -3.1546 -4.7745 0.0759 2.4526 1.6599 3.7636 4.3953 5.188 -3.9276 -4.1546 -5.0015 -7.0015 -6.7746 -5.9276 5.4862 6.5294 6.9661 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 11 13 14 15 9 17 9 10 11 13 17 14 16 15 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 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 1 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 00000371E07B300060000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B43EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylsulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]-N-prop-2-enylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-<I>N</I>-prop-2-enylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-prop-2-enylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-prop-2-enyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O3S2/c1-4-7-18-16(20)11-23-9-13-10-24-17(19-13)12-5-6-14(21-2)15(8-12)22-3/h4-6,8,10H,1,7,9,11H2,2-3H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJMIWHHHWZPVHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.09153485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CSCC(=O)NCC=C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CSCC(=O)NCC=C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.09153485 24 0 0 0 0 0 0 0 1 -1