60423987 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 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 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 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 15 15 16 17 17 18 19 20 21 21 21 22 22 23 23 23 24 24 24 25 25 8 9 12 16 18 23 19 24 14 10 12 14 21 35 13 14 26 10 27 28 16 12 15 17 29 30 31 18 32 33 20 34 19 20 36 22 37 38 25 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 1 13 14 26 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 3.917 5.4071 2.866 4.5981 4.7305 3.7891 3.1482 3.3292 3.5103 4.0981 4.5981 4.5981 2.3347 3.736 3.732 5.0981 5.4641 3.732 4.5981 5.4641 3.5549 2.9672 2 5.4641 3.3739 3.0771 2.9963 3.0796 2.2699 1.7181 2.3995 3.1951 5.4625 6.001 2.5316 6.001 4.0689 3.9856 2.3505 2.31 1.4631 1.69 5.1541 6.001 5.7741 3.9905 3.0094 1.2969 -1.3768 -4.9646 -5.9646 3.1239 -1.3768 3.8284 2.1059 0.3833 -0.4257 -2.9646 -1.9646 2.0014 3.0194 -3.4646 -0.4257 -3.4646 -4.4646 -4.9646 -4.4646 4.742 5.551 -4.4646 -6.4646 6.4646 1.5395 0.73 -0.0627 2.618 1.9365 1.3847 -3.1546 0.0759 -3.1546 3.7636 -4.7745 4.3953 5.188 5.4862 -3.9276 -4.1546 -5.0015 -7.0015 -6.7746 -5.9276 6.5294 6.9661 8 8 8 8 3 8 8 8 8 8 8 8 2 2 6 6 8 10 11 11 15 17 18 19 12 16 10 12 13 16 15 17 18 20 19 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 439 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 00000371E07B300060000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 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]propanamide 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-enylpropanamide 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-enylpropanamide 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-enylpropanamide 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-propanamide 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]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22N2O3S2/c1-5-8-19-17(21)12(2)24-10-14-11-25-18(20-14)13-6-7-15(22-3)16(9-13)23-4/h5-7,9,11-12H,1,8,10H2,2-4H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 REWXFAZAUBLJHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.10718492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC=C)SCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC=C)SCC1=CSC(=N1)C2=CC(=C(C=C2)OC)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 2021.05.07 378.10718492 25 1 0 1 0 0 0 0 1 -1