60542099 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 16 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 15 16 17 18 18 18 19 21 21 21 22 22 22 9 10 12 16 15 21 17 22 20 11 12 20 33 34 12 13 14 11 23 24 18 20 25 16 15 26 19 27 17 28 19 29 30 31 32 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 1 18 20 25 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 3.917 5.4071 2.866 4.5981 4.7305 3.7891 3.1482 4.5981 3.5103 3.3292 4.0981 4.5981 3.732 5.4641 3.732 5.0981 4.5981 2.3347 5.4641 3.736 2 5.4641 2.9963 3.0796 3.0771 3.1951 6.001 5.4625 2.2699 1.7181 2.3995 6.001 3.4004 2.5316 2.31 1.4631 1.69 5.1541 6.001 5.7741 2.3317 -0.3419 -3.9297 -4.9297 4.1588 -0.3419 4.8633 -1.9297 1.4182 3.1407 0.6092 -0.9297 -2.4297 -2.4297 -3.4297 0.6092 -3.9297 3.0362 -3.4297 4.0543 -3.4297 -5.4297 1.7649 0.9722 2.5743 -2.1197 -2.1197 1.1107 3.6528 2.9714 2.4196 -3.7397 5.4297 4.7985 -2.8928 -3.1197 -3.9666 -5.9666 -5.7397 -4.8928 8 8 8 8 8 8 3 8 8 8 8 8 2 2 6 6 8 8 10 11 13 14 15 17 12 16 11 12 13 14 18 16 15 19 17 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 373 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300060000000000000000000000000016000000030000000000000000001C000001E04100000000C0C85DE02B28792481408AC032572540082F8A0612A3808883536AC980D26A2A4B11B84302A64D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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]propanamide 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]propanamide 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]propanamide 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]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O3S2/c1-9(14(16)18)21-7-11-8-22-15(17-11)10-4-5-12(19-2)13(6-10)20-3/h4-6,8-9H,7H2,1-3H3,(H2,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOICYPJSLDCSTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.07588479 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N)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)N)SCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.07588479 22 1 0 1 0 0 0 0 1 -1